2,3-dimethyl-5-[3-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]benzene-1-sulfonamide

• ChemBase ID: 709309
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(c3n(ccn3)C)CCC2)cc(c1C)C)N
• Canonical SMILES: O=C(c1cc(C)c(c(c1)S(=O)(=O)N)C)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C18H24N4O3S/c1-12-9-15(10-16(13(12)2)26(19,24)25)18(23)22-7-4-5-14(11-22)17-20-6-8-21(17)3/h6,8-10,14H,4-5,7,11H2,1-3H3,(H2,19,24,25)
• InChIKey: PHGFYVBLMGWJAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-5-[3-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]benzene-1-sulfonamide
• IUPAC Traditional name: 2,3-dimethyl-5-[3-(1-methylimidazol-2-yl)piperidine-1-carbonyl]benzenesulfonamide
• Synonyms: 2,3-dimethyl-5-{[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.176215
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.875602
• LogD (pH = 7.4): 1.5265641
• Log P: 1.5579922
• Molar Refractivity: 101.1045 cm^3
• Polarizability: 38.65102 Å^3
• Polar Surface Area: 98.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.05
• LOG S: -3.3
• Polar Surface Area: 98.29 Å^2
• Rotatable Bonds: 3