Erap1-IN-1 - Moligand™,≥98% , CAS No.865273-97-8

CAS: 865273-97-8 Cat. No.: E1023759 Molecular Weight: 458.45

GRADE & PURITY Moligand™, ≥98%

Synonyms

Erap1-IN-1 | 4-Methoxy-3-(N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)sulfamoyl)benzoic acid

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

Erap1-IN-1 | 4-Methoxy-3-(N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)sulfamoyl)benzoic acid

Specifications & Purity

Moligand™, ≥98%

Storage

Protected from light, Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)C(=O)O)S(=O)(=O)NC2=C(C=CC(=C2)C(F)(F)F)N3CCCCC3
• IUPAC Name: 4-methoxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
• InChIKey: NDYXAJZYGMHQDN-UHFFFAOYSA-N
• INCHI: 1S/C20H21F3N2O5S/c1-30-17-8-5-13(19(26)27)11-18(17)31(28,29)24-15-12-14(20(21,22)23)6-7-16(15)25-9-3-2-4-10-25/h5-8,11-12,24H,2-4,9-10H2,1H3,(H,26,27)
• Isomeric SMILES: COC1=C(C=C(C=C1)C(=O)O)S(=O)(=O)NC2=C(C=CC(=C2)C(F)(F)F)N3CCCCC3
• Molecular Weight: 458.45

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: P-methoxybenzoic acids and derivatives Trifluoromethylbenzenes Sulfanilides Benzenesulfonamides Benzoic acids Benzenesulfonyl compounds Phenoxy compounds Methoxybenzenes Dialkylarylamines Aniline and substituted anilines Benzoyl derivatives Anisoles Alkyl aryl ethers Organosulfonamides Aminosulfonyl compounds Amino acids Carboxylic acids Azacyclic compounds Hydrocarbon derivatives Organic oxides Organofluorides Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - P-methoxybenzoic acid or derivatives - Benzenesulfonamide - Trifluoromethylbenzene - Sulfanilide - Benzoic acid or derivatives - Benzoic acid - Benzenesulfonyl group - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Methoxybenzene - Alkyl aryl ether - Organosulfonic acid amide - Monocyclic benzene moiety - Benzenoid - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Amino acid - Tertiary amine - Amino acid or derivatives - Azacycle - Carboxylic acid derivative - Carboxylic acid - Ether - Hydrocarbon derivative - Alkyl halide - Organic oxygen compound - Alkyl fluoride - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxide - Amine - Organohalogen compound - Organofluoride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.
• 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

Chemical and Physical Properties

• Sensitivity: Light sensitive
• Molecular Weight: 458.500 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 6
• Exact Mass: 458.112 Da
• Monoisotopic Mass: 458.112 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 721.000
• 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