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

• ChemBase ID: 255401
• Molecular Formular: C13H22ClN3O2S
• Molecular Mass: 319.85068
• Monoisotopic Mass: 319.11212564
• SMILES: S(=O)(=O)(c1cc(c(cc1)N(C)C)N)N1CCCCC1.Cl
• Canonical SMILES: CN(c1ccc(cc1N)S(=O)(=O)N1CCCCC1)C.Cl
• InChI: InChI=1S/C13H21N3O2S.ClH/c1-15(2)13-7-6-11(10-12(13)14)19(17,18)16-8-4-3-5-9-16;/h6-7,10H,3-5,8-9,14H2,1-2H3;1H
• InChIKey: JUJOYNVDHCVBSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971560
• PubChem SID: 164311311
• PubChem CID: 42917365

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1557704
• LogD (pH = 7.4): 1.1561085
• Log P: 1.1561128
• Molar Refractivity: 79.2803 cm^3
• Polarizability: 30.053293 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.059

Product Information

• Purity: 95%