N-[2-(4-chlorobenzenesulfonamido)ethyl]-2-(methylamino)pyrimidine-5-carboxamide

• ChemBase ID: 496292
• Molecular Formular: C14H16ClN5O3S
• Molecular Mass: 369.82654
• Monoisotopic Mass: 369.06623808
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)NCCNC(=O)c1cnc(nc1)NC
• Canonical SMILES: CNc1ncc(cn1)C(=O)NCCNS(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C14H16ClN5O3S/c1-16-14-18-8-10(9-19-14)13(21)17-6-7-20-24(22,23)12-4-2-11(15)3-5-12/h2-5,8-9,20H,6-7H2,1H3,(H,17,21)(H,16,18,19)
• InChIKey: MMPPVWAUNYHTHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-chlorobenzenesulfonamido)ethyl]-2-(methylamino)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[2-(4-chlorobenzenesulfonamido)ethyl]-2-(methylamino)pyrimidine-5-carboxamide
• Synonyms: N-(2-{[(4-chlorophenyl)sulfonyl]amino}ethyl)-2-(methylamino)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.628204
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.510963
• LogD (pH = 7.4): 0.5088195
• Log P: 0.5110884
• Molar Refractivity: 92.7856 cm^3
• Polarizability: 34.924217 Å^3
• Polar Surface Area: 113.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.87
• LOG S: -2.64
• Polar Surface Area: 113.08 Å^2
• Rotatable Bonds: 6