N,3-dimethyl-N-[4-(4-methylpiperidin-1-yl)butan-2-yl]benzene-1-sulfonamide

• ChemBase ID: 129396
• Molecular Formular: C18H30N2O2S
• Molecular Mass: 338.508
• Monoisotopic Mass: 338.20279921
• SMILES: c1ccc(C)cc1S(=O)(=O)N(C)C(C)CCN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)CCC(N(S(=O)(=O)c1cccc(c1)C)C)C
• InChI: InChI=1S/C18H30N2O2S/c1-15-8-11-20(12-9-15)13-10-17(3)19(4)23(21,22)18-7-5-6-16(2)14-18/h5-7,14-15,17H,8-13H2,1-4H3
• InChIKey: AGVNHDNTFYHZNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,3-dimethyl-N-[4-(4-methylpiperidin-1-yl)butan-2-yl]benzene-1-sulfonamide
• IUPAC Traditional name: N,3-dimethyl-N-[4-(4-methylpiperidin-1-yl)butan-2-yl]benzenesulfonamide
• Synonyms: SB-258,719

Database IDs

• CAS Number: 195199-95-2
• PubChem SID: 162223690
• PubChem CID: 5312148; 18432879
• CHEMBL: 12264
• Chemspider ID: 4471578
• Wikipedia Title: SB-258,719

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.10297449
• LogD (pH = 7.4): 1.7877121
• Log P: 3.1726146
• Molar Refractivity: 97.0444 cm^3
• Polarizability: 38.417637 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true