3-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}-N-[3-(methylsulfanyl)propyl]benzamide

• ChemBase ID: 326277
• Molecular Formular: C16H24N2O4S2
• Molecular Mass: 372.50276
• Monoisotopic Mass: 372.11774926
• SMILES: S(=O)(=O)(N1[C@H](CO)CCC1)c1cc(C(=O)NCCCSC)ccc1
• Canonical SMILES: CSCCCNC(=O)c1cccc(c1)S(=O)(=O)N1CCC[C@H]1CO
• InChI: InChI=1S/C16H24N2O4S2/c1-23-10-4-8-17-16(20)13-5-2-7-15(11-13)24(21,22)18-9-3-6-14(18)12-19/h2,5,7,11,14,19H,3-4,6,8-10,12H2,1H3,(H,17,20)/t14-/m0/s1
• InChIKey: UNHJBQWDDLMBQM-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}-N-[3-(methylsulfanyl)propyl]benzamide
• IUPAC Traditional name: 3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-ylsulfonyl]-N-[3-(methylsulfanyl)propyl]benzamide
• Synonyms: 3-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}-N-[3-(methylthio)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.973788
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.88464373
• LogD (pH = 7.4): 0.88464385
• Log P: 0.8846439
• Molar Refractivity: 97.3252 cm^3
• Polarizability: 38.00654 Å^3
• Polar Surface Area: 86.71 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: 1.04
• LOG S: -2.8
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 7