1-[4-(diethylsulfamoyl)-2-nitrophenyl]piperidine-4-carboxylic acid

• ChemBase ID: 239320
• Molecular Formular: C16H23N3O6S
• Molecular Mass: 385.43532
• Monoisotopic Mass: 385.13075647
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(N2CCC(C(=O)O)CC2)cc1)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])N1CCC(CC1)C(=O)O)CC
• InChI: InChI=1S/C16H23N3O6S/c1-3-18(4-2)26(24,25)13-5-6-14(15(11-13)19(22)23)17-9-7-12(8-10-17)16(20)21/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,20,21)
• InChIKey: ZGUXCJWOOOTRNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(diethylsulfamoyl)-2-nitrophenyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[4-(diethylsulfamoyl)-2-nitrophenyl]piperidine-4-carboxylic acid
• Synonyms: 1-{4-[(diethylamino)sulfonyl]-2-nitrophenyl}piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD06655209
• PubChem SID: 164295230
• PubChem CID: 4868357

CALCULATED PROPERTIES

• Acid pKa: 3.0466123
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.558977
• LogD (pH = 7.4): -1.6074705
• Log P: 1.8613833
• Molar Refractivity: 97.6417 cm^3
• Polarizability: 36.96141 Å^3
• Polar Surface Area: 123.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 2.452

Product Information

• Purity: 95%