1-[4-(methylamino)-3-nitrobenzenesulfonyl]piperidine-4-carboxylic acid

• ChemBase ID: 239445
• Molecular Formular: C13H17N3O6S
• Molecular Mass: 343.35558
• Monoisotopic Mass: 343.08380628
• SMILES: S(=O)(=O)(N1CCC(C(=O)O)CC1)c1cc([N+](=O)[O-])c(cc1)NC
• Canonical SMILES: CNc1ccc(cc1[N+](=O)[O-])S(=O)(=O)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C13H17N3O6S/c1-14-11-3-2-10(8-12(11)16(19)20)23(21,22)15-6-4-9(5-7-15)13(17)18/h2-3,8-9,14H,4-7H2,1H3,(H,17,18)
• InChIKey: DZKOEMNSFWYVCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(methylamino)-3-nitrobenzenesulfonyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[4-(methylamino)-3-nitrobenzenesulfonyl]piperidine-4-carboxylic acid
• Synonyms: 1-{[4-(methylamino)-3-nitrophenyl]sulfonyl}piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD06357893
• PubChem SID: 164295355
• PubChem CID: 4868370

CALCULATED PROPERTIES

• Acid pKa: 3.0539896
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.2506264
• LogD (pH = 7.4): -2.3053198
• Log P: 1.1625017
• Molar Refractivity: 83.9097 cm^3
• Polarizability: 31.502977 Å^3
• Polar Surface Area: 132.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.242

Product Information

• Purity: 95%