3-{[3-(methylsulfanyl)propyl]sulfamoyl}-N-(pyrrolidin-3-yl)benzamide

• ChemBase ID: 332091
• Molecular Formular: C15H23N3O3S2
• Molecular Mass: 357.49142
• Monoisotopic Mass: 357.11808361
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CCNC2)ccc1)NCCCSC
• Canonical SMILES: CSCCCNS(=O)(=O)c1cccc(c1)C(=O)NC1CNCC1
• InChI: InChI=1S/C15H23N3O3S2/c1-22-9-3-7-17-23(20,21)14-5-2-4-12(10-14)15(19)18-13-6-8-16-11-13/h2,4-5,10,13,16-17H,3,6-9,11H2,1H3,(H,18,19)
• InChIKey: BVPPFAMKUCRVNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(methylsulfanyl)propyl]sulfamoyl}-N-(pyrrolidin-3-yl)benzamide
• IUPAC Traditional name: 3-{[3-(methylsulfanyl)propyl]sulfamoyl}-N-(pyrrolidin-3-yl)benzamide
• Synonyms: 3-({[3-(methylthio)propyl]amino}sulfonyl)-N-pyrrolidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.770858
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.7610419
• LogD (pH = 7.4): -2.2735758
• Log P: -0.29337692
• Molar Refractivity: 94.216 cm^3
• Polarizability: 37.050835 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.95
• LOG S: -2.62
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 7