4-amino-N-methyl-N-(prop-2-en-1-yl)benzene-1-sulfonamide

• ChemBase ID: 257803
• Molecular Formular: C10H14N2O2S
• Molecular Mass: 226.29536
• Monoisotopic Mass: 226.0775987
• SMILES: S(=O)(=O)(c1ccc(N)cc1)N(CC=C)C
• Canonical SMILES: C=CCN(S(=O)(=O)c1ccc(cc1)N)C
• InChI: InChI=1S/C10H14N2O2S/c1-3-8-12(2)15(13,14)10-6-4-9(11)5-7-10/h3-7H,1,8,11H2,2H3
• InChIKey: KVTBMMIMBYMXKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-methyl-N-(prop-2-en-1-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-methyl-N-(prop-2-en-1-yl)benzenesulfonamide
• Synonyms: N-allyl-4-amino-N-methylbenzenesulfonamide

Database IDs

• MDL Number: MFCD11505548
• PubChem SID: 164313713
• PubChem CID: 11436075

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.928628
• LogD (pH = 7.4): 0.9289485
• Log P: 0.9289526
• Molar Refractivity: 61.8724 cm^3
• Polarizability: 23.869564 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.384

Product Information

• Purity: 95%