N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(thiomorpholine-4-sulfonyl)benzamide

• ChemBase ID: 493084
• Molecular Formular: C16H20N4O3S2
• Molecular Mass: 380.485
• Monoisotopic Mass: 380.09768252
• SMILES: S(=O)(=O)(N1CCSCC1)c1cc(C(=O)NCc2n(ccn2)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N1CCSCC1)NCc1nccn1C
• InChI: InChI=1S/C16H20N4O3S2/c1-19-6-5-17-15(19)12-18-16(21)13-3-2-4-14(11-13)25(22,23)20-7-9-24-10-8-20/h2-6,11H,7-10,12H2,1H3,(H,18,21)
• InChIKey: FGUGMZUYJZPJGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(thiomorpholine-4-sulfonyl)benzamide
• IUPAC Traditional name: N-[(1-methylimidazol-2-yl)methyl]-3-(thiomorpholine-4-sulfonyl)benzamide
• Synonyms: N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(thiomorpholin-4-ylsulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.916739
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.18690568
• LogD (pH = 7.4): 0.3470507
• Log P: 0.36494946
• Molar Refractivity: 99.1356 cm^3
• Polarizability: 38.198532 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.75
• LOG S: -2.61
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 4