3-{methyl[2-(methylsulfanyl)ethyl]sulfamoyl}-N-[(2S)-pyrrolidin-2-ylmethyl]benzamide

• ChemBase ID: 611996
• Molecular Formular: C16H25N3O3S2
• Molecular Mass: 371.518
• Monoisotopic Mass: 371.13373368
• SMILES: S(=O)(=O)(c1cc(C(=O)NC[C@H]2NCCC2)ccc1)N(CCSC)C
• Canonical SMILES: CSCCN(S(=O)(=O)c1cccc(c1)C(=O)NC[C@@H]1CCCN1)C
• InChI: InChI=1S/C16H25N3O3S2/c1-19(9-10-23-2)24(21,22)15-7-3-5-13(11-15)16(20)18-12-14-6-4-8-17-14/h3,5,7,11,14,17H,4,6,8-10,12H2,1-2H3,(H,18,20)/t14-/m0/s1
• InChIKey: IDDJJYXIDSFLLL-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{methyl[2-(methylsulfanyl)ethyl]sulfamoyl}-N-[(2S)-pyrrolidin-2-ylmethyl]benzamide
• IUPAC Traditional name: 3-{methyl[2-(methylsulfanyl)ethyl]sulfamoyl}-N-[(2S)-pyrrolidin-2-ylmethyl]benzamide
• Synonyms: 3-({methyl[2-(methylthio)ethyl]amino}sulfonyl)-N-[(2S)-pyrrolidin-2-ylmethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.991187
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2410374
• LogD (pH = 7.4): -1.9053955
• Log P: 0.9944753
• Molar Refractivity: 99.0459 cm^3
• Polarizability: 38.88653 Å^3
• Polar Surface Area: 78.51 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: 1.5
• LOG S: -3.19
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 7