4-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-N,N-dimethylpiperazine-1-sulfonamide

• ChemBase ID: 694984
• Molecular Formular: C17H25N3O3S
• Molecular Mass: 351.4637
• Monoisotopic Mass: 351.16166268
• SMILES: S(=O)(=O)(N1CCN(C(=O)CC2c3c(CC2)cccc3)CC1)N(C)C
• Canonical SMILES: O=C(N1CCN(CC1)S(=O)(=O)N(C)C)CC1CCc2c1cccc2
• InChI: InChI=1S/C17H25N3O3S/c1-18(2)24(22,23)20-11-9-19(10-12-20)17(21)13-15-8-7-14-5-3-4-6-16(14)15/h3-6,15H,7-13H2,1-2H3
• InChIKey: BDFHUDJYTMXQJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-N,N-dimethylpiperazine-1-sulfonamide
• IUPAC Traditional name: 4-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-N,N-dimethylpiperazine-1-sulfonamide
• Synonyms: 4-(2,3-dihydro-1H-inden-1-ylacetyl)-N,N-dimethylpiperazine-1-sulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5930358
• LogD (pH = 7.4): 0.5930373
• Log P: 0.5930373
• Molar Refractivity: 93.8602 cm^3
• Polarizability: 37.111526 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.55
• LOG S: -2.23
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 2