N-{[1-(hydroxymethyl)cyclohexyl]methyl}-4-methylbenzene-1-sulfonamide

• ChemBase ID: 248511
• Molecular Formular: C15H23NO3S
• Molecular Mass: 297.41302
• Monoisotopic Mass: 297.1398646
• SMILES: S(=O)(=O)(NCC1(CO)CCCCC1)c1ccc(cc1)C
• Canonical SMILES: OCC1(CCCCC1)CNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C15H23NO3S/c1-13-5-7-14(8-6-13)20(18,19)16-11-15(12-17)9-3-2-4-10-15/h5-8,16-17H,2-4,9-12H2,1H3
• InChIKey: ZLKIQAPHVFSBFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(hydroxymethyl)cyclohexyl]methyl}-4-methylbenzene-1-sulfonamide
• IUPAC Traditional name: N-{[1-(hydroxymethyl)cyclohexyl]methyl}-4-methylbenzenesulfonamide
• Synonyms: N-{[1-(hydroxymethyl)cyclohexyl]methyl}-4-methylbenzene-1-sulfonamide

Database IDs

• PubChem SID: 164304421
• PubChem CID: 71683943

CALCULATED PROPERTIES

• Acid pKa: 10.402039
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.527882
• LogD (pH = 7.4): 2.5275042
• Log P: 2.527887
• Molar Refractivity: 80.0716 cm^3
• Polarizability: 31.993256 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.28

Product Information

• Purity: 95%