1-[4-(ethanesulfonyl)phenyl]-1,4-diazepane hydrochloride

• ChemBase ID: 22099
• Molecular Formular: C13H21ClN2O2S
• Molecular Mass: 304.83604
• Monoisotopic Mass: 304.1012266
• SMILES: Cl.c1c(ccc(c1)N1CCCNCC1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ccc(cc1)N1CCNCCC1.Cl
• InChI: InChI=1S/C13H20N2O2S.ClH/c1-2-18(16,17)13-6-4-12(5-7-13)15-10-3-8-14-9-11-15;/h4-7,14H,2-3,8-11H2,1H3;1H
• InChIKey: JUGAIBNPUJJGEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(ethanesulfonyl)phenyl]-1,4-diazepane hydrochloride
• IUPAC Traditional name: 1-[4-(ethanesulfonyl)phenyl]-1,4-diazepane hydrochloride
• Synonyms: 1-[4-(Ethylsulfonyl)phenyl)]homopiperazine hydrochloride; 1-[4-(Ethylsulphonyl)phenyl]homopiperazine hydrochloride

Database IDs

• MDL Number: MFCD08692473
• PubChem SID: 160985406
• PubChem CID: 44119791

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2069068
• LogD (pH = 7.4): -1.05625
• Log P: 0.9546268
• Molar Refractivity: 74.7766 cm^3
• Polarizability: 29.290329 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 258-260°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false