N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-2-(thiophene-2-sulfonamido)acetamide

• ChemBase ID: 563790
• Molecular Formular: C14H19N5O3S2
• Molecular Mass: 369.46236
• Monoisotopic Mass: 369.09293149
• SMILES: S(=O)(=O)(c1sccc1)NCC(=O)N[C@@H]1CC[C@@H](n2cnnc2)CC1
• Canonical SMILES: O=C(N[C@@H]1CC[C@H](CC1)n1cnnc1)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C14H19N5O3S2/c20-13(8-17-24(21,22)14-2-1-7-23-14)18-11-3-5-12(6-4-11)19-9-15-16-10-19/h1-2,7,9-12,17H,3-6,8H2,(H,18,20)/t11-,12-
• InChIKey: VAHJNQCUQSOKBV-HAQNSBGRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-2-(thiophene-2-sulfonamido)acetamide
• IUPAC Traditional name: N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]-2-(thiophene-2-sulfonamido)acetamide
• Synonyms: N~2~-(2-thienylsulfonyl)-N~1~-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.771188
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.30723134
• LogD (pH = 7.4): -0.32275808
• Log P: -0.30676338
• Molar Refractivity: 90.7299 cm^3
• Polarizability: 35.10546 Å^3
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.35
• LOG S: -2.9
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 5