4-amino-N-propylbenzene-1-sulfonamide

• ChemBase ID: 21552
• Molecular Formular: C9H14N2O2S
• Molecular Mass: 214.28466
• Monoisotopic Mass: 214.0775987
• SMILES: S(=O)(=O)(c1ccc(N)cc1)NCCC
• Canonical SMILES: CCCNS(=O)(=O)c1ccc(cc1)N
• InChI: InChI=1S/C9H14N2O2S/c1-2-7-11-14(12,13)9-5-3-8(10)4-6-9/h3-6,11H,2,7,10H2,1H3
• InChIKey: PEDHCXVSNZZLSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-propylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-propylbenzenesulfonamide
• Synonyms: 4-Amino-N-propylbenzenesulfonamide

Database IDs

• CAS Number: 58687-83-5
• MDL Number: MFCD05666729
• PubChem SID: 160984859
• PubChem CID: 2065546

CALCULATED PROPERTIES

• Acid pKa: 10.937897
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.85302806
• LogD (pH = 7.4): 0.85324144
• Log P: 0.8533571
• Molar Refractivity: 57.0856 cm^3
• Polarizability: 22.278408 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.102

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%