N-[4-(propylsulfamoyl)phenyl]-3-(pyridin-2-yl)azetidine-1-carboxamide

• ChemBase ID: 315382
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: S(=O)(=O)(c1ccc(NC(=O)N2CC(C2)c2ncccc2)cc1)NCCC
• Canonical SMILES: CCCNS(=O)(=O)c1ccc(cc1)NC(=O)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C18H22N4O3S/c1-2-10-20-26(24,25)16-8-6-15(7-9-16)21-18(23)22-12-14(13-22)17-5-3-4-11-19-17/h3-9,11,14,20H,2,10,12-13H2,1H3,(H,21,23)
• InChIKey: KHHRUPIPEZRMEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(propylsulfamoyl)phenyl]-3-(pyridin-2-yl)azetidine-1-carboxamide
• IUPAC Traditional name: N-[4-(propylsulfamoyl)phenyl]-3-(pyridin-2-yl)azetidine-1-carboxamide
• Synonyms: N-{4-[(propylamino)sulfonyl]phenyl}-3-pyridin-2-ylazetidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.194933
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6068987
• LogD (pH = 7.4): 1.6388286
• Log P: 1.6398774
• Molar Refractivity: 100.4391 cm^3
• Polarizability: 38.812397 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.46
• LOG S: -1.88
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 5