1-N-butyl-4-(pyrrolidine-1-sulfonyl)benzene-1,2-diamine

• ChemBase ID: 237903
• Molecular Formular: C14H23N3O2S
• Molecular Mass: 297.41632
• Monoisotopic Mass: 297.15109799
• SMILES: S(=O)(=O)(c1cc(c(cc1)NCCCC)N)N1CCCC1
• Canonical SMILES: CCCCNc1ccc(cc1N)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C14H23N3O2S/c1-2-3-8-16-14-7-6-12(11-13(14)15)20(18,19)17-9-4-5-10-17/h6-7,11,16H,2-5,8-10,15H2,1H3
• InChIKey: BZGGAHXAKOSYGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-butyl-4-(pyrrolidine-1-sulfonyl)benzene-1,2-diamine
• IUPAC Traditional name: 1-N-butyl-4-(pyrrolidine-1-sulfonyl)benzene-1,2-diamine
• Synonyms: N-[2-amino-4-(pyrrolidin-1-ylsulfonyl)phenyl]-N-butylamine

Database IDs

• MDL Number: MFCD06660503
• PubChem SID: 164293813
• PubChem CID: 3864784

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3959658
• LogD (pH = 7.4): 1.4001241
• Log P: 1.4001774
• Molar Refractivity: 84.3181 cm^3
• Polarizability: 31.891106 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210°C
• Hydrophobicity(logP): 2.52

Product Information

• Purity: 95%