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

• ChemBase ID: 331024
• Molecular Formular: C18H23N3O4S
• Molecular Mass: 377.45792
• Monoisotopic Mass: 377.14092723
• SMILES: S(=O)(=O)(c1ccc(C(=O)N[C@H]2CCNC2)cc1)NCCCc1occc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NCCCc1ccco1)N[C@@H]1CNCC1
• InChI: InChI=1S/C18H23N3O4S/c22-18(21-15-9-11-19-13-15)14-5-7-17(8-6-14)26(23,24)20-10-1-3-16-4-2-12-25-16/h2,4-8,12,15,19-20H,1,3,9-11,13H2,(H,21,22)/t15-/m0/s1
• InChIKey: GHALPUKHHQJKOM-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.780556
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.4073074
• LogD (pH = 7.4): -1.9215854
• Log P: 0.06386794
• Molar Refractivity: 98.8922 cm^3
• Polarizability: 38.620846 Å^3
• Polar Surface Area: 100.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.67
• LOG S: -3.38
• Polar Surface Area: 100.44 Å^2
• Rotatable Bonds: 7