2-amino-N-propylbenzene-1-sulfonamide

• ChemBase ID: 66943
• Molecular Formular: C9H14N2O2S
• Molecular Mass: 214.28466
• Monoisotopic Mass: 214.0775987
• SMILES: c1(c(cccc1)N)S(=O)(=O)NCCC
• Canonical SMILES: CCCNS(=O)(=O)c1ccccc1N
• InChI: InChI=1S/C9H14N2O2S/c1-2-7-11-14(12,13)9-6-4-3-5-8(9)10/h3-6,11H,2,7,10H2,1H3
• InChIKey: FFEGBNMXZXUZSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-propylbenzene-1-sulfonamide
• IUPAC Traditional name: 2-amino-N-propylbenzenesulfonamide
• Synonyms: 2-Amino-N-propylbenzenesulfonamide

Database IDs

• CAS Number: 436095-50-0
• MDL Number: MFCD04035389
• PubChem SID: 162032679
• PubChem CID: 4713673

CALCULATED PROPERTIES

• Acid pKa: 10.52205
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8533128
• LogD (pH = 7.4): 0.85306615
• Log P: 0.8533571
• Molar Refractivity: 57.0856 cm^3
• Polarizability: 22.28089 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

Product Information

• Purity: 95+%; 97%