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

• ChemBase ID: 21545
• Molecular Formular: C9H12N2O2S
• Molecular Mass: 212.26878
• Monoisotopic Mass: 212.06194863
• SMILES: S(=O)(=O)(c1ccc(N)cc1)NCC=C
• Canonical SMILES: C=CCNS(=O)(=O)c1ccc(cc1)N
• InChI: InChI=1S/C9H12N2O2S/c1-2-7-11-14(12,13)9-5-3-8(10)4-6-9/h2-6,11H,1,7,10H2
• InChIKey: ZAYPEKUIXUZNDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 117057-51-9
• MDL Number: MFCD05666703
• PubChem SID: 160984852
• PubChem CID: 2984849

CALCULATED PROPERTIES

• Acid pKa: 10.925282
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7049641
• LogD (pH = 7.4): 0.7051578
• Log P: 0.70527655
• Molar Refractivity: 56.9757 cm^3
• Polarizability: 22.032887 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false