4-amino-N-butylbenzene-1-sulfonamide

• ChemBase ID: 57904
• Molecular Formular: C10H16N2O2S
• Molecular Mass: 228.31124
• Monoisotopic Mass: 228.09324876
• SMILES: S(=O)(=O)(c1ccc(N)cc1)NCCCC
• Canonical SMILES: CCCCNS(=O)(=O)c1ccc(cc1)N
• InChI: InChI=1S/C10H16N2O2S/c1-2-3-8-12-15(13,14)10-6-4-9(11)5-7-10/h4-7,12H,2-3,8,11H2,1H3
• InChIKey: XXRNQEBDIQPZRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-butylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-butylbenzenesulfonamide
• Synonyms: 4-Amino-N-butylbenzenesulfonamide; 4-Amino-N-butyl-benzenesulfonamide

Database IDs

• CAS Number: 1829-82-9
• MDL Number: MFCD02951453
• PubChem SID: 162062667
• PubChem CID: 289460

CALCULATED PROPERTIES

• Acid pKa: 10.937866
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2976207
• LogD (pH = 7.4): 1.2978104
• Log P: 1.2979257
• Molar Refractivity: 61.6866 cm^3
• Polarizability: 24.114408 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.726

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%