4-chloro-N-[2-(cyclohex-1-en-1-yl)ethyl]benzene-1-sulfonamide

• ChemBase ID: 250961
• Molecular Formular: C14H18ClNO2S
• Molecular Mass: 299.81622
• Monoisotopic Mass: 299.0746775
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)NCCC1=CCCCC1
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C14H18ClNO2S/c15-13-6-8-14(9-7-13)19(17,18)16-11-10-12-4-2-1-3-5-12/h4,6-9,16H,1-3,5,10-11H2
• InChIKey: NNPWYZRAEUUFGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-[2-(cyclohex-1-en-1-yl)ethyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-chloro-N-[2-(cyclohex-1-en-1-yl)ethyl]benzenesulfonamide
• Synonyms: 4-chloro-N-[2-(cyclohex-1-en-1-yl)ethyl]benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD01185577
• PubChem SID: 164306871
• PubChem CID: 801813

CALCULATED PROPERTIES

• Acid pKa: 9.631275
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4822876
• LogD (pH = 7.4): 3.4800644
• Log P: 3.482316
• Molar Refractivity: 79.1904 cm^3
• Polarizability: 31.244038 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.631

Product Information

• Purity: 95%