2-methyl-1-(2-methylsulfonyl-5-nitrophenyl)piperazine;dihydrochloride

C12H19Cl2N3O4S — CID 166174854

IUPAC2-methyl-1-(2-methylsulfonyl-5-nitrophenyl)piperazine;dihydrochloride
SMILESCC1CNCCN1c1cc([N+](=O)[O-])ccc1S(C)(=O)=O.Cl.Cl
InChIInChI=1S/C12H17N3O4S.2ClH/c1-9-8-13-5-6-14(9)11-7-10(15(16)17)3-4-12(11)20(2,18)19;;/h3-4,7,9,13H,5-6,8H2,1-2H3;2*1H
InChIKeyDBXIKCDHRKDKSG-UHFFFAOYSA-N
MW372.27 g/mol
LogP1.64
Rot. Bonds3

About 2-methyl-1-(2-methylsulfonyl-5-nitrophenyl)piperazine;dihydrochloride

2-methyl-1-(2-methylsulfonyl-5-nitrophenyl)piperazine;dihydrochloride (PubChem CID 166174854) has the molecular formula C12H19Cl2N3O4S and a molecular weight of 372.27 g/mol. Its IUPAC name is 2-methyl-1-(2-methylsulfonyl-5-nitrophenyl)piperazine;dihydrochloride.

Molecular Properties

Compound Name2-methyl-1-(2-methylsulfonyl-5-nitrophenyl)piperazine;dihydrochloride
PubChem CID166174854
Molecular FormulaC12H19Cl2N3O4S
Molecular Weight372.27 g/mol
Exact Mass371.05
IUPAC Name2-methyl-1-(2-methylsulfonyl-5-nitrophenyl)piperazine;dihydrochloride
SMILESCC1CNCCN1c1cc([N+](=O)[O-])ccc1S(C)(=O)=O.Cl.Cl
InChIInChI=1S/C12H17N3O4S.2ClH/c1-9-8-13-5-6-14(9)11-7-10(15(16)17)3-4-12(11)20(2,18)19;;/h3-4,7,9,13H,5-6,8H2,1-2H3;2*1H
InChIKeyDBXIKCDHRKDKSG-UHFFFAOYSA-N
XLogP1.64
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.27
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-(2,4-dinitrophenyl)-2-methylpiperazine
CID 94546231
(2R)-1-(2-chloro-4-nitrophenyl)-2-methylpiperazine
CID 66835625
1-(2-methylsulfonyl-5-nitrophenyl)pyrrolidine
CID 75486201
(2R)-1-(2-methoxy-4-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120717030
2-(2-methylpiperazin-1-yl)-5-nitro-1,3-benzothiazole;hydrochloride
CID 71639524
2-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 119969918
(2R)-2-methyl-1-(2-nitrophenyl)piperazine
CID 54528666
[1-(2-methylsulfonyl-5-nitrophenyl)piperidin-4-yl]methanamine;dihydrochloride
CID 166174872
(2S)-1-(2-methoxy-5-nitrophenyl)sulfonyl-2-methylpiperazine
CID 82744915
(2R)-2-methyl-1-(4-nitrophenyl)sulfonylpiperazine
CID 82755992
1-(4-chloro-2-nitrophenyl)-2-methylpiperazine
CID 62672836
1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 119970134

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methylsulfonyl-5-nitrophenyl)piperazine;dihydrochloride?
The IUPAC name of 2-methyl-1-(2-methylsulfonyl-5-nitrophenyl)piperazine;dihydrochloride (CID 166174854) is 2-methyl-1-(2-methylsulfonyl-5-nitrophenyl)piperazine;dihydrochloride.
What is the SMILES notation for 2-methyl-1-(2-methylsulfonyl-5-nitrophenyl)piperazine;dihydrochloride?
The canonical SMILES for 2-methyl-1-(2-methylsulfonyl-5-nitrophenyl)piperazine;dihydrochloride is CC1CNCCN1c1cc([N+](=O)[O-])ccc1S(C)(=O)=O.Cl.Cl.
What is the InChIKey of 2-methyl-1-(2-methylsulfonyl-5-nitrophenyl)piperazine;dihydrochloride?
The InChIKey is DBXIKCDHRKDKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S.2ClH/c1-9-8-13-5-6-14(9)11-7-10(15(16)17)3-4-12(11)20(2,18)19;;/h3-4,7,9,13H,5-6,8H2,1-2H3;2*1H.
What are the key properties of 2-methyl-1-(2-methylsulfonyl-5-nitrophenyl)piperazine;dihydrochloride?
2-methyl-1-(2-methylsulfonyl-5-nitrophenyl)piperazine;dihydrochloride has a molecular weight of 372.27 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methylsulfonyl-5-nitrophenyl)piperazine;dihydrochloride is sourced from PubChem (CID 166174854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).