N-(4-hydroxyphenyl)-N-methylnaphthalene-2-sulfonamide

• ChemBase ID: 236799
• Molecular Formular: C17H15NO3S
• Molecular Mass: 313.3709
• Monoisotopic Mass: 313.07726435
• SMILES: S(=O)(=O)(N(c1ccc(cc1)O)C)c1cc2c(cc1)cccc2
• Canonical SMILES: Oc1ccc(cc1)N(S(=O)(=O)c1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C17H15NO3S/c1-18(15-7-9-16(19)10-8-15)22(20,21)17-11-6-13-4-2-3-5-14(13)12-17/h2-12,19H,1H3
• InChIKey: QBXIHFBYKBIEOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-hydroxyphenyl)-N-methylnaphthalene-2-sulfonamide
• IUPAC Traditional name: N-(4-hydroxyphenyl)-N-methylnaphthalene-2-sulfonamide
• Synonyms: N-(4-hydroxyphenyl)-N-methylnaphthalene-2-sulfonamide

Database IDs

• MDL Number: MFCD00245492
• PubChem SID: 164292709
• PubChem CID: 2063370

CALCULATED PROPERTIES

• Acid pKa: 9.500793
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3704555
• LogD (pH = 7.4): 3.3670874
• Log P: 3.3704987
• Molar Refractivity: 86.218 cm^3
• Polarizability: 35.14375 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.303

Product Information

• Purity: 95%