4-amino-N-ethylbenzene-1-sulfonamide

• ChemBase ID: 24572
• Molecular Formular: C8H12N2O2S
• Molecular Mass: 200.25808
• Monoisotopic Mass: 200.06194863
• SMILES: S(=O)(=O)(c1ccc(N)cc1)NCC
• Canonical SMILES: CCNS(=O)(=O)c1ccc(cc1)N
• InChI: InChI=1S/C8H12N2O2S/c1-2-10-13(11,12)8-5-3-7(9)4-6-8/h3-6,10H,2,9H2,1H3
• InChIKey: FDZPXCJOUIWRII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-ethylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-ethylbenzenesulfonamide
• Synonyms: 4-Amino-N-ethyl-benzenesulfonamide; 4-Amino-N-ethylbenzenesulfonamide

Database IDs

• CAS Number: 1709-53-1
• MDL Number: MFCD02090910
• PubChem SID: 160987879
• PubChem CID: 593572

CALCULATED PROPERTIES

• Acid pKa: 10.938732
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.33053324
• LogD (pH = 7.4): 0.3307196
• Log P: 0.33083466
• Molar Refractivity: 52.5616 cm^3
• Polarizability: 20.444075 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.67
• Hydrophobicity(logP): 0.573

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%