methyl 3-[({5-[(cyclohexylmethyl)sulfanyl]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl}methyl)sulfamoyl]thiophene-2-carboxylate

• ChemBase ID: 863893
• Molecular Formular: C22H25FN4O4S3
• Molecular Mass: 524.6517032
• Monoisotopic Mass: 524.10219652
• SMILES: c1(S(=O)(=O)NCc2n(c(nn2)SCC2CCCCC2)c2ccc(cc2)F)c(C(=O)OC)scc1
• Canonical SMILES: COC(=O)c1sccc1S(=O)(=O)NCc1nnc(n1c1ccc(cc1)F)SCC1CCCCC1
• InChI: InChI=1S/C22H25FN4O4S3/c1-31-21(28)20-18(11-12-32-20)34(29,30)24-13-19-25-26-22(33-14-15-5-3-2-4-6-15)27(19)17-9-7-16(23)8-10-17/h7-12,15,24H,2-6,13-14H2,1H3
• InChIKey: OFTIXKLRPNWMRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[({5-[(cyclohexylmethyl)sulfanyl]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl}methyl)sulfamoyl]thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-[({5-[(cyclohexylmethyl)sulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl}methyl)sulfamoyl]thiophene-2-carboxylate
• Synonyms: methyl 3-[({[5-[(cyclohexylmethyl)thio]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]methyl}amino)sulfonyl]-2-thiophenecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.698883
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.7850804
• LogD (pH = 7.4): 4.766527
• Log P: 4.785338
• Molar Refractivity: 142.3748 cm^3
• Polarizability: 51.36572 Å^3
• Polar Surface Area: 103.18 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 4.81
• LOG S: -7.7
• Polar Surface Area: 103.18 Å^2
• Rotatable Bonds: 8