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

• ChemBase ID: 280594
• Molecular Formular: C11H16ClNO3S
• Molecular Mass: 277.76764
• Monoisotopic Mass: 277.05394206
• SMILES: S(=O)(=O)(NCCc1ccc(cc1)[C@@H](O)CCl)C
• Canonical SMILES: ClC[C@@H](c1ccc(cc1)CCNS(=O)(=O)C)O
• InChI: InChI=1S/C11H16ClNO3S/c1-17(15,16)13-7-6-9-2-4-10(5-3-9)11(14)8-12/h2-5,11,13-14H,6-8H2,1H3/t11-/m0/s1
• InChIKey: NFVIJFMJTGVVSR-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09863650
• PubChem SID: 180666125
• PubChem CID: 25324302

CALCULATED PROPERTIES

• Acid pKa: 11.696762
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.65846777
• LogD (pH = 7.4): 0.6584486
• Log P: 0.658468
• Molar Refractivity: 68.1606 cm^3
• Polarizability: 27.339539 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.563

Product Information

• Purity: 95%