N,4-dimethyl-N-(oxiran-2-ylmethyl)benzene-1-sulfonamide

• ChemBase ID: 34410
• Molecular Formular: C11H15NO3S
• Molecular Mass: 241.3067
• Monoisotopic Mass: 241.07726435
• SMILES: S(=O)(=O)(N(CC1OC1)C)c1ccc(cc1)C
• Canonical SMILES: CN(S(=O)(=O)c1ccc(cc1)C)CC1OC1
• InChI: InChI=1S/C11H15NO3S/c1-9-3-5-11(6-4-9)16(13,14)12(2)7-10-8-15-10/h3-6,10H,7-8H2,1-2H3
• InChIKey: GFUITOGSNWRXLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,4-dimethyl-N-(oxiran-2-ylmethyl)benzene-1-sulfonamide
• IUPAC Traditional name: N,4-dimethyl-N-(oxiran-2-ylmethyl)benzenesulfonamide
• Synonyms: N,4-Dimethyl-N-(oxiran-2-ylmethyl)-benzenesulfonamide

Database IDs

• MDL Number: MFCD12027064
• PubChem SID: 160997717
• PubChem CID: 25219473

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3813168
• LogD (pH = 7.4): 1.3813168
• Log P: 1.3813168
• Molar Refractivity: 61.7952 cm^3
• Polarizability: 24.719624 Å^3
• Polar Surface Area: 49.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false