1-(4-chloro-3-nitrobenzenesulfonyl)-3,5-dimethylpiperidine

• ChemBase ID: 234683
• Molecular Formular: C13H17ClN2O4S
• Molecular Mass: 332.80308
• Monoisotopic Mass: 332.05975571
• SMILES: S(=O)(=O)(N1CC(CC(C1)C)C)c1cc([N+](=O)[O-])c(cc1)Cl
• Canonical SMILES: CC1CC(C)CN(C1)S(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C13H17ClN2O4S/c1-9-5-10(2)8-15(7-9)21(19,20)11-3-4-12(14)13(6-11)16(17)18/h3-4,6,9-10H,5,7-8H2,1-2H3
• InChIKey: YIKHDNAYAGNMPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-3-nitrobenzenesulfonyl)-3,5-dimethylpiperidine
• IUPAC Traditional name: 1-(4-chloro-3-nitrobenzenesulfonyl)-3,5-dimethylpiperidine
• Synonyms: 1-[(4-chloro-3-nitrophenyl)sulfonyl]-3,5-dimethylpiperidine

Database IDs

• MDL Number: MFCD06336974
• PubChem SID: 164290593
• PubChem CID: 3669557

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1509693
• LogD (pH = 7.4): 3.1509693
• Log P: 3.1509693
• Molar Refractivity: 81.224 cm^3
• Polarizability: 31.656677 Å^3
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.824

Product Information

• Purity: 95%