5-amino-2-(pyrrolidin-1-yl)-N-[3-(trifluoromethyl)phenyl]benzene-1-sulfonamide

• ChemBase ID: 229522
• Molecular Formular: C17H18F3N3O2S
• Molecular Mass: 385.4039296
• Monoisotopic Mass: 385.10718249
• SMILES: S(=O)(=O)(c1c(N2CCCC2)ccc(c1)N)Nc1cc(C(F)(F)F)ccc1
• Canonical SMILES: Nc1ccc(c(c1)S(=O)(=O)Nc1cccc(c1)C(F)(F)F)N1CCCC1
• InChI: InChI=1S/C17H18F3N3O2S/c18-17(19,20)12-4-3-5-14(10-12)22-26(24,25)16-11-13(21)6-7-15(16)23-8-1-2-9-23/h3-7,10-11,22H,1-2,8-9,21H2
• InChIKey: MGSGKNKREAYFRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-(pyrrolidin-1-yl)-N-[3-(trifluoromethyl)phenyl]benzene-1-sulfonamide
• IUPAC Traditional name: 5-amino-2-(pyrrolidin-1-yl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
• Synonyms: 5-Amino-2-pyrrolidin-1-yl-N-(3-trifluoromethyl-phenyl)-benzenesulfonamide

Database IDs

• MDL Number: MFCD02701688
• PubChem SID: 164285432
• PubChem CID: 4996790

CALCULATED PROPERTIES

• Acid pKa: 7.6186333
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0123758
• LogD (pH = 7.4): 2.8471987
• Log P: 3.023675
• Molar Refractivity: 95.5339 cm^3
• Polarizability: 35.228474 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 3.792

Product Information

• Purity: 95%