3-amino-N,N-diethyl-4-(pyrrolidin-1-yl)benzene-1-sulfonamide

• ChemBase ID: 229610
• Molecular Formular: C14H23N3O2S
• Molecular Mass: 297.41632
• Monoisotopic Mass: 297.15109799
• SMILES: S(=O)(=O)(c1cc(c(N2CCCC2)cc1)N)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)N)N1CCCC1)CC
• InChI: InChI=1S/C14H23N3O2S/c1-3-17(4-2)20(18,19)12-7-8-14(13(15)11-12)16-9-5-6-10-16/h7-8,11H,3-6,9-10,15H2,1-2H3
• InChIKey: QZQFAHSSGXNUQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N,N-diethyl-4-(pyrrolidin-1-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N,N-diethyl-4-(pyrrolidin-1-yl)benzenesulfonamide
• Synonyms: 3-Amino-N,N-diethyl-4-pyrrolidin-1-yl-benzenesulfonamide

Database IDs

• MDL Number: MFCD02708025
• PubChem SID: 164285520
• PubChem CID: 3848950

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4247563
• LogD (pH = 7.4): 1.4251549
• Log P: 1.42516
• Molar Refractivity: 84.1765 cm^3
• Polarizability: 31.890293 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.558

Product Information

• Purity: 95%