4-(4-methylpiperazine-1-carbonyl)-N-(oxolan-3-yl)benzene-1-sulfonamide

• ChemBase ID: 819174
• Molecular Formular: C16H23N3O4S
• Molecular Mass: 353.43652
• Monoisotopic Mass: 353.14092723
• SMILES: S(=O)(=O)(NC1CCOC1)c1ccc(C(=O)N2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCN(CC1)C(=O)c1ccc(cc1)S(=O)(=O)NC1COCC1
• InChI: InChI=1S/C16H23N3O4S/c1-18-7-9-19(10-8-18)16(20)13-2-4-15(5-3-13)24(21,22)17-14-6-11-23-12-14/h2-5,14,17H,6-12H2,1H3
• InChIKey: TYAHKXOHJPDMJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylpiperazine-1-carbonyl)-N-(oxolan-3-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-(4-methylpiperazine-1-carbonyl)-N-(oxolan-3-yl)benzenesulfonamide
• Synonyms: 4-[(4-methyl-1-piperazinyl)carbonyl]-N-(tetrahydro-3-furanyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.873963
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4483541
• LogD (pH = 7.4): -0.24493112
• Log P: -0.15070899
• Molar Refractivity: 91.6446 cm^3
• Polarizability: 35.82524 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.67
• LOG S: -2.52
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 3