N-(propan-2-yl)-4-{[3-(pyrrolidin-1-yl)propyl]sulfamoyl}benzamide

• ChemBase ID: 657194
• Molecular Formular: C17H27N3O3S
• Molecular Mass: 353.47958
• Monoisotopic Mass: 353.17731274
• SMILES: S(=O)(=O)(c1ccc(C(=O)NC(C)C)cc1)NCCCN1CCCC1
• Canonical SMILES: CC(NC(=O)c1ccc(cc1)S(=O)(=O)NCCCN1CCCC1)C
• InChI: InChI=1S/C17H27N3O3S/c1-14(2)19-17(21)15-6-8-16(9-7-15)24(22,23)18-10-5-13-20-11-3-4-12-20/h6-9,14,18H,3-5,10-13H2,1-2H3,(H,19,21)
• InChIKey: GOUNXUIQRHFIMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)-4-{[3-(pyrrolidin-1-yl)propyl]sulfamoyl}benzamide
• IUPAC Traditional name: N-isopropyl-4-{[3-(pyrrolidin-1-yl)propyl]sulfamoyl}benzamide
• Synonyms: N-isopropyl-4-({[3-(1-pyrrolidinyl)propyl]amino}sulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.912186
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.679959
• LogD (pH = 7.4): 0.08075833
• Log P: 0.9898252
• Molar Refractivity: 96.6806 cm^3
• Polarizability: 37.658775 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.01
• LOG S: -3.49
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 7