N-(2-chloro-5-sulfamoylphenyl)azocane-1-carboxamide

• ChemBase ID: 403874
• Molecular Formular: C14H20ClN3O3S
• Molecular Mass: 345.8449
• Monoisotopic Mass: 345.0913902
• SMILES: S(=O)(=O)(c1cc(NC(=O)N2CCCCCCC2)c(cc1)Cl)N
• Canonical SMILES: O=C(N1CCCCCCC1)Nc1cc(ccc1Cl)S(=O)(=O)N
• InChI: InChI=1S/C14H20ClN3O3S/c15-12-7-6-11(22(16,20)21)10-13(12)17-14(19)18-8-4-2-1-3-5-9-18/h6-7,10H,1-5,8-9H2,(H,17,19)(H2,16,20,21)
• InChIKey: ZIYRBHNFAPRGNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloro-5-sulfamoylphenyl)azocane-1-carboxamide
• IUPAC Traditional name: N-(2-chloro-5-sulfamoylphenyl)azocane-1-carboxamide
• Synonyms: N-[5-(aminosulfonyl)-2-chlorophenyl]azocane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.560884
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2743082
• LogD (pH = 7.4): 2.2716942
• Log P: 2.2743416
• Molar Refractivity: 87.6978 cm^3
• Polarizability: 33.91144 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.33
• LOG S: -2.86
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 2