3-amino-4-(butylamino)-N,N-diethylbenzene-1-sulfonamide

• ChemBase ID: 233407
• Molecular Formular: C14H25N3O2S
• Molecular Mass: 299.4322
• Monoisotopic Mass: 299.16674806
• SMILES: S(=O)(=O)(c1cc(c(cc1)NCCCC)N)N(CC)CC
• Canonical SMILES: CCCCNc1ccc(cc1N)S(=O)(=O)N(CC)CC
• InChI: InChI=1S/C14H25N3O2S/c1-4-7-10-16-14-9-8-12(11-13(14)15)20(18,19)17(5-2)6-3/h8-9,11,16H,4-7,10,15H2,1-3H3
• InChIKey: WHTYVNKWRFHFHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-(butylamino)-N,N-diethylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-4-(butylamino)-N,N-diethylbenzenesulfonamide
• Synonyms: 3-amino-4-(butylamino)-N,N-diethylbenzenesulfonamide

Database IDs

• MDL Number: MFCD03956407
• PubChem SID: 164289317
• PubChem CID: 3595475

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7037623
• LogD (pH = 7.4): 1.7079422
• Log P: 1.7079958
• Molar Refractivity: 86.2743 cm^3
• Polarizability: 32.614773 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.944

Product Information

• Purity: 95%