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

• ChemBase ID: 229606
• Molecular Formular: C15H25N3O2S
• Molecular Mass: 311.4429
• Monoisotopic Mass: 311.16674806
• SMILES: S(=O)(=O)(c1cc(c(N2CCCCC2)cc1)N)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)N)N1CCCCC1)CC
• InChI: InChI=1S/C15H25N3O2S/c1-3-18(4-2)21(19,20)13-8-9-15(14(16)12-13)17-10-6-5-7-11-17/h8-9,12H,3-7,10-11,16H2,1-2H3
• InChIKey: LJGRWIHLMRQAFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 22745-63-7
• MDL Number: MFCD02706865
• PubChem SID: 164285516
• PubChem CID: 2963516

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8689271
• LogD (pH = 7.4): 1.8697186
• Log P: 1.8697287
• Molar Refractivity: 88.7775 cm^3
• Polarizability: 33.7285 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 3.117

Product Information

• Purity: 95%