methyl 3-(4-tert-butylbenzenesulfonamidomethyl)-5-(pyrazine-2-amido)benzoate

• ChemBase ID: 692479
• Molecular Formular: C24H26N4O5S
• Molecular Mass: 482.55204
• Monoisotopic Mass: 482.16239095
• SMILES: S(=O)(=O)(NCc1cc(C(=O)OC)cc(NC(=O)c2nccnc2)c1)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: COC(=O)c1cc(CNS(=O)(=O)c2ccc(cc2)C(C)(C)C)cc(c1)NC(=O)c1nccnc1
• InChI: InChI=1S/C24H26N4O5S/c1-24(2,3)18-5-7-20(8-6-18)34(31,32)27-14-16-11-17(23(30)33-4)13-19(12-16)28-22(29)21-15-25-9-10-26-21/h5-13,15,27H,14H2,1-4H3,(H,28,29)
• InChIKey: NXZZFTMYZMLHLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-tert-butylbenzenesulfonamidomethyl)-5-(pyrazine-2-amido)benzoate
• IUPAC Traditional name: methyl 3-(4-tert-butylbenzenesulfonamidomethyl)-5-(pyrazine-2-amido)benzoate
• Synonyms: methyl 3-({[(4-tert-butylphenyl)sulfonyl]amino}methyl)-5-[(2-pyrazinylcarbonyl)amino]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.099686
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.118339
• LogD (pH = 7.4): 3.1175582
• Log P: 3.1183493
• Molar Refractivity: 129.2641 cm^3
• Polarizability: 49.600655 Å^3
• Polar Surface Area: 127.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 3.81
• LOG S: -5.9
• Polar Surface Area: 127.35 Å^2
• Rotatable Bonds: 7