Sulfameter - Moligand™ , CAS No.651-06-9

CAS: 651-06-9 Cat. No.: S433242 Formula: C₁₁H₁₂N₄O₃S Molecular Weight: 280.3 Beilstein Registry Number: 621130 EC Number: 211-480-8 PubChem CID: 5326

GRADE & PURITY Moligand™

Synonyms

Sulfamethoxydine | I-2586 | sulfameter | Dairena | NSC-757874 | Kiron | Solfametossidiazina [DCIT] | DTXCID003613 | Durenat | GTPL12641 | SULFAMETER [ORANGE BOOK] | 2-(4-Aminobenzenesulfonamido)-5-methoxypyrimidine | KBio2_004197 | KBio3_002485 | Longasul

Storage

Desiccated,Room temperature

Overview

General Description

Chemical structure: sulfonamide

Application

Sulfameter is a sulfonamide antibiotic used as a leprostatic agent and to treat urinary tract infections. It has been investigated as a potential therapy for chloroquine-resistant malaria during pregnancy.

Other Notes

Keep container tightly closed in a dry and well-ventilated place. Light sensitive.

Specifications

Synonyms

Sulfamethoxydine | I-2586 | sulfameter | Dairena | NSC-757874 | Kiron | Solfametossidiazina [DCIT] | DTXCID003613 | Durenat | GTPL12641 | SULFAMETER [ORANGE BOOK] | 2-(4-Aminobenzenesulfonamido)-5-methoxypyrimidine | KBio2_004197 | KBio3_002485 | Longasul

Specifications & Purity

Moligand™

Biochemical and Physiological Mechanisms

Sulfameter is a sulfonamide antibiotic. Sulfonamides block the synthesis of dihydrofolic acid by inhibiting the enzyme dihydropteroate synthase. Sulfonamides are competitive inhibitors of bacterial para-aminobenzoic acid (PABA), which is required for b

Storage

Desiccated,Room temperature

Grade

Moligand™

Product Properties

ALogP

0.4

Names and Identifiers

Canonical Smiles

COC1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N

IUPAC Name

4-amino-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide

InChIKey

GPTONYMQFTZPKC-UHFFFAOYSA-N

INCHI

1S/C11H12N4O3S/c1-18-9-6-13-11(14-7-9)15-19(16,17)10-4-2-8(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)

Isomeric SMILES

COC1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N

PubChem CID

5326

Molecular Weight

280.3

Beilstein

621130

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminobenzenesulfonamides
• Alternative Parents: Benzenesulfonyl compounds Aniline and substituted anilines Alkyl aryl ethers Pyrimidines and pyrimidine derivatives Organosulfonamides Heteroaromatic compounds Aminosulfonyl compounds Azacyclic compounds Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminobenzenesulfonamide - Benzenesulfonyl group - Aniline or substituted anilines - Alkyl aryl ether - Pyrimidine - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Heteroaromatic compound - Organoheterocyclic compound - Azacycle - Ether - Organic oxygen compound - Organic oxide - Amine - Organic nitrogen compound - Organopnictogen compound - Primary amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the benzene ring.
• External Descriptors: sulfonamide - pyrimidines - sulfonamide antibiotic

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

PTH1R Tclin Parathyroid hormone receptor (47172 Activities)

Discover Target: PTH1R

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

LMNA Tbio Prelamin-A/C (36751 Activities)

Discover Target: LMNA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

Discover Target: SMAD3

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GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

Discover Target: SLCO1B1

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SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)

Discover Target: SLCO1B3

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Associated Targets(non-human)

ampC Beta-lactamase AmpC (62480 Activities)

Discover Target: ampC

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Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 214-216°C
• Molecular Weight: 280.310 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 280.063 Da
• Monoisotopic Mass: 280.063 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 368.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1