4-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperazine-1-sulfonamide

• ChemBase ID: 660991
• Molecular Formular: C16H25N3O4S
• Molecular Mass: 355.4524
• Monoisotopic Mass: 355.1565773
• SMILES: S(=O)(=O)(N1CCN(C(=O)c2cc(CCC(O)(C)C)ccc2)CC1)N
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N1CCN(CC1)S(=O)(=O)N
• InChI: InChI=1S/C16H25N3O4S/c1-16(2,21)7-6-13-4-3-5-14(12-13)15(20)18-8-10-19(11-9-18)24(17,22)23/h3-5,12,21H,6-11H2,1-2H3,(H2,17,22,23)
• InChIKey: HPTIVNQWRGNTNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperazine-1-sulfonamide
• IUPAC Traditional name: 4-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperazine-1-sulfonamide
• Synonyms: 4-[3-(3-hydroxy-3-methylbutyl)benzoyl]-1-piperazinesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.418091
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.047267776
• LogD (pH = 7.4): 0.047231458
• Log P: 0.047268365
• Molar Refractivity: 92.8557 cm^3
• Polarizability: 36.43362 Å^3
• Polar Surface Area: 103.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.38
• LOG S: -1.92
• Polar Surface Area: 103.94 Å^2
• Rotatable Bonds: 4