N-[2-(4-sulfamoylphenyl)ethyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase ID: 322796
• Molecular Formular: C16H16N6O3S
• Molecular Mass: 372.40164
• Monoisotopic Mass: 372.1004594
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNC(=O)c1c(c2nnn[nH]2)cccc1)N
• Canonical SMILES: O=C(c1ccccc1c1nnn[nH]1)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C16H16N6O3S/c17-26(24,25)12-7-5-11(6-8-12)9-10-18-16(23)14-4-2-1-3-13(14)15-19-21-22-20-15/h1-8H,9-10H2,(H,18,23)(H2,17,24,25)(H,19,20,21,22)
• InChIKey: XOEGIVSKLFSKFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-sulfamoylphenyl)ethyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC Traditional name: N-[2-(4-sulfamoylphenyl)ethyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• Synonyms: N-{2-[4-(aminosulfonyl)phenyl]ethyl}-2-(1H-tetrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1342397
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.24157073
• LogD (pH = 7.4): -0.65574074
• Log P: 0.9472873
• Molar Refractivity: 108.9208 cm^3
• Polarizability: 37.103428 Å^3
• Polar Surface Area: 143.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.15
• LOG S: -3.1
• Polar Surface Area: 143.72 Å^2
• Rotatable Bonds: 6