SD-57881 - ≥95% , CAS No.349415-77-6

CAS: 349415-77-6 Cat. No.: S418291 분자식: C₁₅H₁₃N₃O₃S₂ 분자량: 347.41202 PubChem CID: 820999

GRADE & PURITY ≥95%

Synonyms

2-[({[(4-methylphenyl)sulfonyl]amino}carbonyl)amino]-1,3-benzothiazole

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

zinc metalloenzyme modulators （hCA II and HDAC1 modulator）

Specifications

동의어

2-[({[(4-methylphenyl)sulfonyl]amino}carbonyl)amino]-1,3-benzothiazole

사양 및 순도

≥95%

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

이 제품은 콜드 체인 배송이 필요합니다.지상 및 기타 경제 서비스는 사용할 수 없습니다.

순수함

≥95%

제품 특성

ALogP

3.209

HBD 수

2

회전 가능한 결합

3

이름과 식별자

Pubchem Sid

504760231

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504760231

정식 스마일

CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2=NC3=CC=CC=C3S2

IUPAC Name

1-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylurea

InChIKey

QBCQRNFZSOLOGV-UHFFFAOYSA-N

INCHI

1S/C15H13N3O3S2/c1-10-6-8-11(9-7-10)23(20,21)18-14(19)17-15-16-12-4-2-3-5-13(12)22-15/h2-9H,1H3,(H2,16,17,18,19)

이성체 SMILES

CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2=NC3=CC=CC=C3S2

PubChem CID

820999

분자량

347.41202

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Tosyl compounds Benzothiazoles Benzenesulfonyl compounds Sulfonylureas Thiazoles Organosulfonic acids and derivatives Heteroaromatic compounds Aminosulfonyl compounds Organic carbonic acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenesulfonamide - Tosyl compound - 1,3-benzothiazole - Benzenesulfonyl group - Sulfonylurea - Toluene - Azole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Thiazole - Aminosulfonyl compound - Heteroaromatic compound - Carbonic acid derivative - Organoheterocyclic compound - Azacycle - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
• External Descriptors: Not available

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

화학 및 물리적 특성

• DMSO(mM) 최대 용해도: 10
• 분자량: 347.400 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 347.04 Da
• Monoisotopic Mass: 347.04 Da
• Topological Polar Surface Area: 125.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 527.000
• 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