methyl 4-[(5-methanesulfonamido-2-methylphenyl)carbamoyl]piperazine-1-carboxylate

• ChemBase ID: 503504
• Molecular Formular: C15H22N4O5S
• Molecular Mass: 370.42398
• Monoisotopic Mass: 370.13109082
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)N2CCN(C(=O)OC)CC2)c(cc1)C)C
• Canonical SMILES: COC(=O)N1CCN(CC1)C(=O)Nc1cc(ccc1C)NS(=O)(=O)C
• InChI: InChI=1S/C15H22N4O5S/c1-11-4-5-12(17-25(3,22)23)10-13(11)16-14(20)18-6-8-19(9-7-18)15(21)24-2/h4-5,10,17H,6-9H2,1-3H3,(H,16,20)
• InChIKey: VIROVYUEIAAJBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(5-methanesulfonamido-2-methylphenyl)carbamoyl]piperazine-1-carboxylate
• IUPAC Traditional name: methyl 4-[(5-methanesulfonamido-2-methylphenyl)carbamoyl]piperazine-1-carboxylate
• Synonyms: methyl 4-[({2-methyl-5-[(methylsulfonyl)amino]phenyl}amino)carbonyl]piperazine-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.025988
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.095383056
• LogD (pH = 7.4): -0.09628078
• Log P: -0.0953716
• Molar Refractivity: 93.0604 cm^3
• Polarizability: 35.7763 Å^3
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.05
• LOG S: -3.25
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 3