4-[2-(dimethylamino)-2-(4-methylphenyl)acetyl]-N,N-dimethylpiperazine-1-sulfonamide

• ChemBase ID: 659444
• Molecular Formular: C17H28N4O3S
• Molecular Mass: 368.49422
• Monoisotopic Mass: 368.18821178
• SMILES: S(=O)(=O)(N1CCN(C(=O)C(c2ccc(cc2)C)N(C)C)CC1)N(C)C
• Canonical SMILES: CN(C(C(=O)N1CCN(CC1)S(=O)(=O)N(C)C)c1ccc(cc1)C)C
• InChI: InChI=1S/C17H28N4O3S/c1-14-6-8-15(9-7-14)16(18(2)3)17(22)20-10-12-21(13-11-20)25(23,24)19(4)5/h6-9,16H,10-13H2,1-5H3
• InChIKey: OWFAKWVMUNMZJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(dimethylamino)-2-(4-methylphenyl)acetyl]-N,N-dimethylpiperazine-1-sulfonamide
• IUPAC Traditional name: 4-[2-(dimethylamino)-2-(4-methylphenyl)acetyl]-N,N-dimethylpiperazine-1-sulfonamide
• Synonyms: 4-[(dimethylamino)(4-methylphenyl)acetyl]-N,N-dimethyl-1-piperazinesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.5922718
• LogD (pH = 7.4): 0.009307788
• Log P: 0.31876355
• Molar Refractivity: 99.5778 cm^3
• Polarizability: 39.35993 Å^3
• Polar Surface Area: 64.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.36
• LOG S: -2.19
• Polar Surface Area: 64.17 Å^2
• Rotatable Bonds: 3