N-[5-(3-methanesulfonamidopropanamido)-2-methylphenyl]-3-methylbenzamide

• ChemBase ID: 485976
• Molecular Formular: C19H23N3O4S
• Molecular Mass: 389.46862
• Monoisotopic Mass: 389.14092723
• SMILES: S(=O)(=O)(NCCC(=O)Nc1cc(NC(=O)c2cc(ccc2)C)c(cc1)C)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)NC(=O)c1cccc(c1)C)C)CCNS(=O)(=O)C
• InChI: InChI=1S/C19H23N3O4S/c1-13-5-4-6-15(11-13)19(24)22-17-12-16(8-7-14(17)2)21-18(23)9-10-20-27(3,25)26/h4-8,11-12,20H,9-10H2,1-3H3,(H,21,23)(H,22,24)
• InChIKey: HHZMDWFMRNETDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(3-methanesulfonamidopropanamido)-2-methylphenyl]-3-methylbenzamide
• IUPAC Traditional name: N-[5-(3-methanesulfonamidopropanamido)-2-methylphenyl]-3-methylbenzamide
• Synonyms: 3-methyl-N-[2-methyl-5-({3-[(methylsulfonyl)amino]propanoyl}amino)phenyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.216016
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9564513
• LogD (pH = 7.4): 1.9563932
• Log P: 1.9564521
• Molar Refractivity: 107.6408 cm^3
• Polarizability: 40.364086 Å^3
• Polar Surface Area: 104.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.5
• LOG S: -3.32
• Polar Surface Area: 104.37 Å^2
• Rotatable Bonds: 6