3-amino-N-ethyl-4-methoxy-N-phenylbenzene-1-sulfonamide

• ChemBase ID: 229664
• Molecular Formular: C15H18N2O3S
• Molecular Mass: 306.38002
• Monoisotopic Mass: 306.10381345
• SMILES: S(=O)(=O)(N(c1ccccc1)CC)c1cc(c(cc1)OC)N
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)N)OC)c1ccccc1
• InChI: InChI=1S/C15H18N2O3S/c1-3-17(12-7-5-4-6-8-12)21(18,19)13-9-10-15(20-2)14(16)11-13/h4-11H,3,16H2,1-2H3
• InChIKey: MOGWGKUFKFLTKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-ethyl-4-methoxy-N-phenylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N-ethyl-4-methoxy-N-phenylbenzenesulfonamide
• Synonyms: 3-Amino-N-ethyl-4-methoxy-N-phenyl-benzenesulfonamide

Database IDs

• MDL Number: MFCD03152467
• PubChem SID: 164285574
• PubChem CID: 4657581

CALCULATED PROPERTIES

• Acid pKa: 19.942076
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0544097
• LogD (pH = 7.4): 2.0547931
• Log P: 2.054798
• Molar Refractivity: 83.6991 cm^3
• Polarizability: 32.53261 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.831

Product Information

• Purity: 95%