5-(4-cyclohexylpiperazine-1-carbonyl)-2,3-dimethylbenzene-1-sulfonamide

• ChemBase ID: 320859
• Molecular Formular: C19H29N3O3S
• Molecular Mass: 379.51686
• Monoisotopic Mass: 379.1929628
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCN(CC2)C2CCCCC2)cc(c1C)C)N
• Canonical SMILES: O=C(c1cc(C)c(c(c1)S(=O)(=O)N)C)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C19H29N3O3S/c1-14-12-16(13-18(15(14)2)26(20,24)25)19(23)22-10-8-21(9-11-22)17-6-4-3-5-7-17/h12-13,17H,3-11H2,1-2H3,(H2,20,24,25)
• InChIKey: LDDRIIRFBKXCMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-cyclohexylpiperazine-1-carbonyl)-2,3-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 5-(4-cyclohexylpiperazine-1-carbonyl)-2,3-dimethylbenzenesulfonamide
• Synonyms: 5-[(4-cyclohexylpiperazin-1-yl)carbonyl]-2,3-dimethylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.178765
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.11429447
• LogD (pH = 7.4): 1.8739725
• Log P: 2.5505018
• Molar Refractivity: 104.2344 cm^3
• Polarizability: 40.461025 Å^3
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.81
• LOG S: -4.37
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 3