N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-3-sulfamoylthiophene-2-carboxamide

• ChemBase ID: 669030
• Molecular Formular: C13H12N6O3S2
• Molecular Mass: 364.40278
• Monoisotopic Mass: 364.04123027
• SMILES: c1(S(=O)(=O)N)c(C(=O)NCc2n(nnn2)c2ccccc2)scc1
• Canonical SMILES: O=C(c1sccc1S(=O)(=O)N)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C13H12N6O3S2/c14-24(21,22)10-6-7-23-12(10)13(20)15-8-11-16-17-18-19(11)9-4-2-1-3-5-9/h1-7H,8H2,(H,15,20)(H2,14,21,22)
• InChIKey: YHWYCFCXACTXML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-3-sulfamoylthiophene-2-carboxamide
• IUPAC Traditional name: N-[(1-phenyl-1,2,3,4-tetrazol-5-yl)methyl]-3-sulfamoylthiophene-2-carboxamide
• Synonyms: 3-(aminosulfonyl)-N-[(1-phenyl-1H-tetrazol-5-yl)methyl]thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.95961
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.4014047
• LogD (pH = 7.4): 0.3910911
• Log P: 0.40153822
• Molar Refractivity: 89.9554 cm^3
• Polarizability: 34.043777 Å^3
• Polar Surface Area: 132.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.13
• LOG S: -3.28
• Polar Surface Area: 132.86 Å^2
• Rotatable Bonds: 5