4-amino-N-butyl-N-methylbenzene-1-sulfonamide

• ChemBase ID: 57659
• Molecular Formular: C11H18N2O2S
• Molecular Mass: 242.33782
• Monoisotopic Mass: 242.10889883
• SMILES: S(=O)(=O)(c1ccc(N)cc1)N(CCCC)C
• Canonical SMILES: CCCCN(S(=O)(=O)c1ccc(cc1)N)C
• InChI: InChI=1S/C11H18N2O2S/c1-3-4-9-13(2)16(14,15)11-7-5-10(12)6-8-11/h5-8H,3-4,9,12H2,1-2H3
• InChIKey: JHLGCVXRTFDKOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-butyl-N-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-butyl-N-methylbenzenesulfonamide
• Synonyms: 4-Amino-N-butyl-N-methylbenzenesulfonamide

Database IDs

• MDL Number: MFCD06336972
• PubChem SID: 162062422
• PubChem CID: 2120062

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5212859
• LogD (pH = 7.4): 1.5215977
• Log P: 1.5216018
• Molar Refractivity: 66.5833 cm^3
• Polarizability: 25.951607 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 2.197

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%