3-(4-methyl-1,3-thiazol-5-yl)-N-[3-(4-methylbenzenesulfonamido)propyl]propanamide

• ChemBase ID: 442870
• Molecular Formular: C17H23N3O3S2
• Molecular Mass: 381.51282
• Monoisotopic Mass: 381.11808361
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCCNC(=O)CCc1c(ncs1)C
• Canonical SMILES: O=C(CCc1scnc1C)NCCCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C17H23N3O3S2/c1-13-4-6-15(7-5-13)25(22,23)20-11-3-10-18-17(21)9-8-16-14(2)19-12-24-16/h4-7,12,20H,3,8-11H2,1-2H3,(H,18,21)
• InChIKey: MONCTQGDAZTSMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1,3-thiazol-5-yl)-N-[3-(4-methylbenzenesulfonamido)propyl]propanamide
• IUPAC Traditional name: 3-(4-methyl-1,3-thiazol-5-yl)-N-[3-(4-methylbenzenesulfonamido)propyl]propanamide
• Synonyms: N-(3-{[(4-methylphenyl)sulfonyl]amino}propyl)-3-(4-methyl-1,3-thiazol-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.403894
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5993693
• LogD (pH = 7.4): 1.5993221
• Log P: 1.5997075
• Molar Refractivity: 99.4737 cm^3
• Polarizability: 38.79836 Å^3
• Polar Surface Area: 88.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.5
• LOG S: -3.26
• Polar Surface Area: 88.16 Å^2
• Rotatable Bonds: 8