1-[4-(ethanesulfonyl)-2-nitrophenyl]-3-methylpiperazine hydrochloride

• ChemBase ID: 21973
• Molecular Formular: C13H20ClN3O4S
• Molecular Mass: 349.8336
• Monoisotopic Mass: 349.08630482
• SMILES: Cl.c1c(cc(c(c1)N1CC(NCC1)C)[N+](=O)[O-])S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])N1CCNC(C1)C.Cl
• InChI: InChI=1S/C13H19N3O4S.ClH/c1-3-21(19,20)11-4-5-12(13(8-11)16(17)18)15-7-6-14-10(2)9-15;/h4-5,8,10,14H,3,6-7,9H2,1-2H3;1H
• InChIKey: KJKBCBDTVOPZSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(ethanesulfonyl)-2-nitrophenyl]-3-methylpiperazine hydrochloride
• IUPAC Traditional name: 1-[4-(ethanesulfonyl)-2-nitrophenyl]-3-methylpiperazine hydrochloride
• Synonyms: 1-[(4(-Ethylsulphonyl)-2-nitrophenyl]-3-methylpiperazine hydrochloride; 1-[4-(Ethylsulfonyl)-2-nitrophenyl]-3-methylpiperazine hydrochloride

Database IDs

• MDL Number: MFCD08692395
• PubChem SID: 160985280
• PubChem CID: 44119743

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6085993
• LogD (pH = 7.4): 0.03612463
• Log P: 1.2512262
• Molar Refractivity: 81.6547 cm^3
• Polarizability: 31.219137 Å^3
• Polar Surface Area: 95.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248-253(dec.)°C

Safety Information

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