3-amino-N-ethyl-4-hydroxybenzene-1-sulfonamide

• ChemBase ID: 286926
• Molecular Formular: C8H12N2O3S
• Molecular Mass: 216.25748
• Monoisotopic Mass: 216.05686325
• SMILES: O=S(=O)(c1ccc(O)c(N)c1)NCC
• Canonical SMILES: CCNS(=O)(=O)c1ccc(c(c1)N)O
• InChI: InChI=1S/C8H12N2O3S/c1-2-10-14(12,13)6-3-4-8(11)7(9)5-6/h3-5,10-11H,2,9H2,1H3
• InChIKey: QPRBDAGIOLBTPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-ethyl-4-hydroxybenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N-ethyl-4-hydroxybenzenesulfonamide
• Synonyms: 3-Amino-N-ethyl-4-hydroxybenzenesulfonamide

Database IDs

• CAS Number: 41606-61-5
• MDL Number: MFCD00142124
• PubChem SID: 180672457
• PubChem CID: 29048718

CALCULATED PROPERTIES

• Acid pKa: 9.080916
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.026730409
• LogD (pH = 7.4): 0.018384803
• Log P: 0.02726933
• Molar Refractivity: 54.5425 cm^3
• Polarizability: 21.092659 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%