N,N,3-trimethyl-4-({[2-(2-methylpropanesulfonyl)ethyl]carbamoyl}amino)benzamide

• ChemBase ID: 313261
• Molecular Formular: C17H27N3O4S
• Molecular Mass: 369.47898
• Monoisotopic Mass: 369.17222736
• SMILES: S(=O)(=O)(CCNC(=O)Nc1c(cc(C(=O)N(C)C)cc1)C)CC(C)C
• Canonical SMILES: CC(CS(=O)(=O)CCNC(=O)Nc1ccc(cc1C)C(=O)N(C)C)C
• InChI: InChI=1S/C17H27N3O4S/c1-12(2)11-25(23,24)9-8-18-17(22)19-15-7-6-14(10-13(15)3)16(21)20(4)5/h6-7,10,12H,8-9,11H2,1-5H3,(H2,18,19,22)
• InChIKey: YSTMYAVLQNJFRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N,3-trimethyl-4-({[2-(2-methylpropanesulfonyl)ethyl]carbamoyl}amino)benzamide
• IUPAC Traditional name: N,N,3-trimethyl-4-({[2-(2-methylpropanesulfonyl)ethyl]carbamoyl}amino)benzamide
• Synonyms: 4-[({[2-(isobutylsulfonyl)ethyl]amino}carbonyl)amino]-N,N,3-trimethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.095539
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9886853
• LogD (pH = 7.4): 0.9886846
• Log P: 0.9886854
• Molar Refractivity: 100.136 cm^3
• Polarizability: 38.052917 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.76
• LOG S: -2.54
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 7