N-benzyl{[2-(1H-pyrrol-1-yl)phenyl]amino}sulfonamide

• ChemBase ID: 841232
• Molecular Formular: C17H17N3O2S
• Molecular Mass: 327.40078
• Monoisotopic Mass: 327.1041478
• SMILES: S(=O)(=O)(Nc1c(n2cccc2)cccc1)NCc1ccccc1
• Canonical SMILES: O=S(=O)(Nc1ccccc1n1cccc1)NCc1ccccc1
• InChI: InChI=1S/C17H17N3O2S/c21-23(22,18-14-15-8-2-1-3-9-15)19-16-10-4-5-11-17(16)20-12-6-7-13-20/h1-13,18-19H,14H2
• InChIKey: FECNQTIKAVJKGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl{[2-(1H-pyrrol-1-yl)phenyl]amino}sulfonamide
• IUPAC Traditional name: N-benzyl{[2-(pyrrol-1-yl)phenyl]amino}sulfonamide
• Synonyms: N-benzyl-N'-[2-(1H-pyrrol-1-yl)phenyl]sulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.292228
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.799992
• LogD (pH = 7.4): 2.7995057
• Log P: 2.7999985
• Molar Refractivity: 100.7776 cm^3
• Polarizability: 36.5772 Å^3
• Polar Surface Area: 63.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.26
• LOG S: -4.37
• Polar Surface Area: 63.13 Å^2
• Rotatable Bonds: 4