1-N,1-N-diethyl-4-(piperidine-1-sulfonyl)benzene-1,2-diamine

• ChemBase ID: 233249
• Molecular Formular: C15H25N3O2S
• Molecular Mass: 311.4429
• Monoisotopic Mass: 311.16674806
• SMILES: S(=O)(=O)(c1cc(c(cc1)N(CC)CC)N)N1CCCCC1
• Canonical SMILES: CCN(c1ccc(cc1N)S(=O)(=O)N1CCCCC1)CC
• InChI: InChI=1S/C15H25N3O2S/c1-3-17(4-2)15-9-8-13(12-14(15)16)21(19,20)18-10-6-5-7-11-18/h8-9,12H,3-7,10-11,16H2,1-2H3
• InChIKey: PMNGXIPICXHZJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N,1-N-diethyl-4-(piperidine-1-sulfonyl)benzene-1,2-diamine
• IUPAC Traditional name: 1-N,1-N-diethyl-4-(piperidine-1-sulfonyl)benzene-1,2-diamine
• Synonyms: N-[2-amino-4-(piperidin-1-ylsulfonyl)phenyl]-N,N-diethylamine

Database IDs

• MDL Number: MFCD02707873
• PubChem SID: 164289159
• PubChem CID: 3773167

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8684396
• LogD (pH = 7.4): 1.8697124
• Log P: 1.8697287
• Molar Refractivity: 88.7775 cm^3
• Polarizability: 33.72852 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.117

Product Information

• Purity: 95%