N-{4-[(1R)-2-chloro-1-hydroxyethyl]phenyl}-N-ethylmethanesulfonamide

• ChemBase ID: 280586
• Molecular Formular: C11H16ClNO3S
• Molecular Mass: 277.76764
• Monoisotopic Mass: 277.05394206
• SMILES: S(=O)(=O)(N(c1ccc(cc1)[C@@H](O)CCl)CC)C
• Canonical SMILES: ClC[C@@H](c1ccc(cc1)N(S(=O)(=O)C)CC)O
• InChI: InChI=1S/C11H16ClNO3S/c1-3-13(17(2,15)16)10-6-4-9(5-7-10)11(14)8-12/h4-7,11,14H,3,8H2,1-2H3/t11-/m0/s1
• InChIKey: OWAZSCSWBPQHMU-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(1R)-2-chloro-1-hydroxyethyl]phenyl}-N-ethylmethanesulfonamide
• IUPAC Traditional name: N-{4-[(1R)-2-chloro-1-hydroxyethyl]phenyl}-N-ethylmethanesulfonamide
• Synonyms: N-{4-[(1R)-2-chloro-1-hydroxyethyl]phenyl}-N-ethylmethanesulfonamide

Database IDs

• MDL Number: MFCD09863642
• PubChem SID: 180666117
• PubChem CID: 25324289

CALCULATED PROPERTIES

• Acid pKa: 13.662069
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8837762
• LogD (pH = 7.4): 0.88377595
• Log P: 0.8837762
• Molar Refractivity: 68.2159 cm^3
• Polarizability: 27.334 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.88

Product Information

• Purity: 95%