N-[2-(N-methylmethanesulfonamido)ethyl]-1H-1,3-benzodiazole-2-carboxamide

• ChemBase ID: 500178
• Molecular Formular: C12H16N4O3S
• Molecular Mass: 296.34544
• Monoisotopic Mass: 296.09431139
• SMILES: S(=O)(=O)(N(CCNC(=O)c1nc2c([nH]1)cccc2)C)C
• Canonical SMILES: O=C(c1nc2c([nH]1)cccc2)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C12H16N4O3S/c1-16(20(2,18)19)8-7-13-12(17)11-14-9-5-3-4-6-10(9)15-11/h3-6H,7-8H2,1-2H3,(H,13,17)(H,14,15)
• InChIKey: KTMFBRGJIGKQNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(N-methylmethanesulfonamido)ethyl]-1H-1,3-benzodiazole-2-carboxamide
• IUPAC Traditional name: N-[2-(N-methylmethanesulfonamido)ethyl]-1H-1,3-benzodiazole-2-carboxamide
• Synonyms: N-{2-[methyl(methylsulfonyl)amino]ethyl}-1H-benzimidazole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 30.195997 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 8.827501
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5484236
• LogD (pH = 7.4): -0.56200826
• Log P: -0.5480571
• Molar Refractivity: 74.3121 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2
• Log P: 0.93
• LOG S: -2.16