1-[4-(ethanesulfonyl)-2-nitrophenyl]-1,4-diazepane hydrochloride

• ChemBase ID: 21965
• Molecular Formular: C13H20ClN3O4S
• Molecular Mass: 349.8336
• Monoisotopic Mass: 349.08630482
• SMILES: c1c(cc(c(c1)N1CCNCCC1)[N+](=O)[O-])S(=O)(=O)CC.Cl
• Canonical SMILES: CCS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])N1CCNCCC1.Cl
• InChI: InChI=1S/C13H19N3O4S.ClH/c1-2-21(19,20)11-4-5-12(13(10-11)16(17)18)15-8-3-6-14-7-9-15;/h4-5,10,14H,2-3,6-9H2,1H3;1H
• InChIKey: MODULXWERBXLDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(ethanesulfonyl)-2-nitrophenyl]-1,4-diazepane hydrochloride
• IUPAC Traditional name: 1-[4-(ethanesulfonyl)-2-nitrophenyl]-1,4-diazepane hydrochloride
• Synonyms: 1-[4-(Ethylsulfonyl)-2-nitrophenyl]homopiperazine hydrochloride; 1-[4-(Ethylsulphonyl)-2-nitrophenyl]homopiperazine hydrochloride

Database IDs

• MDL Number: MFCD08692387
• PubChem SID: 160985272
• PubChem CID: 44119742

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.2438602
• LogD (pH = 7.4): -1.0023845
• Log P: 0.89461094
• Molar Refractivity: 82.1013 cm^3
• Polarizability: 31.219196 Å^3
• Polar Surface Area: 95.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222-225°C

Safety Information

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