3-[1-(3,4-dimethyl-5-sulfamoylphenyl)-N-methylformamido]-N-methylbutanamide

• ChemBase ID: 767912
• Molecular Formular: C15H23N3O4S
• Molecular Mass: 341.42582
• Monoisotopic Mass: 341.14092723
• SMILES: S(=O)(=O)(c1cc(C(=O)N(C(CC(=O)NC)C)C)cc(c1C)C)N
• Canonical SMILES: CNC(=O)CC(N(C(=O)c1cc(C)c(c(c1)S(=O)(=O)N)C)C)C
• InChI: InChI=1S/C15H23N3O4S/c1-9-6-12(8-13(11(9)3)23(16,21)22)15(20)18(5)10(2)7-14(19)17-4/h6,8,10H,7H2,1-5H3,(H,17,19)(H2,16,21,22)
• InChIKey: VMVYDHABJQQWME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(3,4-dimethyl-5-sulfamoylphenyl)-N-methylformamido]-N-methylbutanamide
• IUPAC Traditional name: 3-[1-(3,4-dimethyl-5-sulfamoylphenyl)-N-methylformamido]-N-methylbutanamide
• Synonyms: 3-(aminosulfonyl)-N,4,5-trimethyl-N-[1-methyl-3-(methylamino)-3-oxopropyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.17618
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.45240805
• LogD (pH = 7.4): 0.45177272
• Log P: 0.4524163
• Molar Refractivity: 89.0918 cm^3
• Polarizability: 34.292786 Å^3
• Polar Surface Area: 109.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.24
• LOG S: -3.2
• Polar Surface Area: 109.57 Å^2
• Rotatable Bonds: 5