2-[N-(3-methylphenyl)methanesulfonamido]-N-[3-(pyridin-3-yl)propyl]acetamide

• ChemBase ID: 452011
• Molecular Formular: C18H23N3O3S
• Molecular Mass: 361.45852
• Monoisotopic Mass: 361.14601261
• SMILES: S(=O)(=O)(N(CC(=O)NCCCc1cnccc1)c1cc(ccc1)C)C
• Canonical SMILES: O=C(CN(S(=O)(=O)C)c1cccc(c1)C)NCCCc1cccnc1
• InChI: InChI=1S/C18H23N3O3S/c1-15-6-3-9-17(12-15)21(25(2,23)24)14-18(22)20-11-5-8-16-7-4-10-19-13-16/h3-4,6-7,9-10,12-13H,5,8,11,14H2,1-2H3,(H,20,22)
• InChIKey: WDDPGCUMUHVFCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[N-(3-methylphenyl)methanesulfonamido]-N-[3-(pyridin-3-yl)propyl]acetamide
• IUPAC Traditional name: 2-[N-(3-methylphenyl)methanesulfonamido]-N-[3-(pyridin-3-yl)propyl]acetamide
• Synonyms: 2-[(3-methylphenyl)(methylsulfonyl)amino]-N-(3-pyridin-3-ylpropyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.753663
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1257741
• LogD (pH = 7.4): 1.2168987
• Log P: 1.2182298
• Molar Refractivity: 97.2943 cm^3
• Polarizability: 38.356453 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.83
• LOG S: -2.1
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 7