3-(cyclobutylamino)-N-[3-(1H-imidazol-1-yl)propyl]-5-(phenylsulfamoyl)benzamide

• ChemBase ID: 854641
• Molecular Formular: C23H27N5O3S
• Molecular Mass: 453.55718
• Monoisotopic Mass: 453.18346075
• SMILES: S(=O)(=O)(c1cc(cc(C(=O)NCCCn2cncc2)c1)NC1CCC1)Nc1ccccc1
• Canonical SMILES: O=C(c1cc(NC2CCC2)cc(c1)S(=O)(=O)Nc1ccccc1)NCCCn1ccnc1
• InChI: InChI=1S/C23H27N5O3S/c29-23(25-10-5-12-28-13-11-24-17-28)18-14-21(26-19-8-4-9-19)16-22(15-18)32(30,31)27-20-6-2-1-3-7-20/h1-3,6-7,11,13-17,19,26-27H,4-5,8-10,12H2,(H,25,29)
• InChIKey: MTIFIVAPVFAZEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclobutylamino)-N-[3-(1H-imidazol-1-yl)propyl]-5-(phenylsulfamoyl)benzamide
• IUPAC Traditional name: 3-(cyclobutylamino)-N-[3-(imidazol-1-yl)propyl]-5-(phenylsulfamoyl)benzamide
• Synonyms: 3-(anilinosulfonyl)-5-(cyclobutylamino)-N-[3-(1H-imidazol-1-yl)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.732159
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3487666
• LogD (pH = 7.4): 1.6582522
• Log P: 1.6682092
• Molar Refractivity: 125.6772 cm^3
• Polarizability: 47.74535 Å^3
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.65
• LOG S: -5.73
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 9