N-[2-(dimethylsulfamoyl)ethyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 857085
• Molecular Formular: C17H25N5O4S
• Molecular Mass: 395.4765
• Monoisotopic Mass: 395.16272531
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCCS(=O)(=O)N(C)C)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C17H25N5O4S/c1-20(2)27(25,26)9-7-18-16(24)12-4-5-15-14(10-12)19-17(21(15)3)22-8-6-13(23)11-22/h4-5,10,13,23H,6-9,11H2,1-3H3,(H,18,24)/t13-/m0/s1
• InChIKey: QHJZVCKVQONXNQ-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylsulfamoyl)ethyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-[2-(dimethylsulfamoyl)ethyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1,3-benzodiazole-5-carboxamide
• Synonyms: N-{2-[(dimethylamino)sulfonyl]ethyl}-2-[(3S)-3-hydroxy-1-pyrrolidinyl]-1-methyl-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.432559
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.66024584
• LogD (pH = 7.4): -0.5018303
• Log P: -0.49934298
• Molar Refractivity: 102.6162 cm^3
• Polarizability: 40.358 Å^3
• Polar Surface Area: 107.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.37
• LOG S: -3.08
• Polar Surface Area: 107.77 Å^2
• Rotatable Bonds: 5