N-(oxolan-3-yl)-4-{[2-(1H-pyrrol-1-yl)ethyl]sulfamoyl}benzamide

• ChemBase ID: 717854
• Molecular Formular: C17H21N3O4S
• Molecular Mass: 363.43134
• Monoisotopic Mass: 363.12527717
• SMILES: S(=O)(=O)(c1ccc(C(=O)NC2CCOC2)cc1)NCCn1cccc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NCCn1cccc1)NC1COCC1
• InChI: InChI=1S/C17H21N3O4S/c21-17(19-15-7-12-24-13-15)14-3-5-16(6-4-14)25(22,23)18-8-11-20-9-1-2-10-20/h1-6,9-10,15,18H,7-8,11-13H2,(H,19,21)
• InChIKey: VHEODFWKGOKPDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxolan-3-yl)-4-{[2-(1H-pyrrol-1-yl)ethyl]sulfamoyl}benzamide
• IUPAC Traditional name: N-(oxolan-3-yl)-4-{[2-(pyrrol-1-yl)ethyl]sulfamoyl}benzamide
• Synonyms: 4-({[2-(1H-pyrrol-1-yl)ethyl]amino}sulfonyl)-N-(tetrahydro-3-furanyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.892424
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.88376075
• LogD (pH = 7.4): 0.88254046
• Log P: 0.8837764
• Molar Refractivity: 94.4423 cm^3
• Polarizability: 36.7975 Å^3
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.99
• LOG S: -2.69
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 6