N-cyclopropyl-N-(piperidin-4-yl)-3-(trifluoromethyl)benzene-1-sulfonamide

• ChemBase ID: 10209
• Molecular Formular: C15H19F3N2O2S
• Molecular Mass: 348.3837696
• Monoisotopic Mass: 348.11193352
• SMILES: c1cc(cc(c1)S(=O)(=O)N(C1CCNCC1)C1CC1)C(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)S(=O)(=O)N(C1CC1)C1CCNCC1)(F)F
• InChI: InChI=1S/C15H19F3N2O2S/c16-15(17,18)11-2-1-3-14(10-11)23(21,22)20(12-4-5-12)13-6-8-19-9-7-13/h1-3,10,12-13,19H,4-9H2
• InChIKey: NQBHDSLGAKITFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-N-(piperidin-4-yl)-3-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC Traditional name: N-cyclopropyl-N-(piperidin-4-yl)-3-(trifluoromethyl)benzenesulfonamide
• Synonyms: N-Cyclopropyl-N-(piperidin-4-yl)-3-(trifluoromethyl)benzenesulphonamide; N-Cyclopropyl-N-(4-piperidinyl)-3-(trifluoromethyl)benzenesulfonamide

Database IDs

• CAS Number: 387350-79-0
• MDL Number: MFCD01568000
• PubChem SID: 160973516
• PubChem CID: 2773944

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2062291
• LogD (pH = 7.4): -0.51925504
• Log P: 2.0138
• Molar Refractivity: 81.3506 cm^3
• Polarizability: 31.546698 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >195°C(dec); >195(dec.)°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false