1-(3-chloro-2-nitrophenyl)-4-methylsulfonylpiperazine

C11H14ClN3O4S — CID 104839007

IUPAC1-(3-chloro-2-nitrophenyl)-4-methylsulfonylpiperazine
SMILESCS(=O)(=O)N1CCN(c2cccc(Cl)c2[N+](=O)[O-])CC1
InChIInChI=1S/C11H14ClN3O4S/c1-20(18,19)14-7-5-13(6-8-14)10-4-2-3-9(12)11(10)15(16)17/h2-4H,5-8H2,1H3
InChIKeyKCUAICMXWUDYHR-UHFFFAOYSA-N
MW319.77 g/mol
LogP1.33
Rot. Bonds3

About 1-(3-chloro-2-nitrophenyl)-4-methylsulfonylpiperazine

1-(3-chloro-2-nitrophenyl)-4-methylsulfonylpiperazine (PubChem CID 104839007) has the molecular formula C11H14ClN3O4S and a molecular weight of 319.77 g/mol. Its IUPAC name is 1-(3-chloro-2-nitrophenyl)-4-methylsulfonylpiperazine.

Molecular Properties

Compound Name1-(3-chloro-2-nitrophenyl)-4-methylsulfonylpiperazine
PubChem CID104839007
Molecular FormulaC11H14ClN3O4S
Molecular Weight319.77 g/mol
Exact Mass319.04
IUPAC Name1-(3-chloro-2-nitrophenyl)-4-methylsulfonylpiperazine
SMILESCS(=O)(=O)N1CCN(c2cccc(Cl)c2[N+](=O)[O-])CC1
InChIInChI=1S/C11H14ClN3O4S/c1-20(18,19)14-7-5-13(6-8-14)10-4-2-3-9(12)11(10)15(16)17/h2-4H,5-8H2,1H3
InChIKeyKCUAICMXWUDYHR-UHFFFAOYSA-N
XLogP1.33
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.77
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-(2-chloro-4-nitrophenyl)-4-methylsulfonylpiperazine
CID 2855626
4-(3-chloro-2-nitrophenyl)-1,4-thiazinane 1-oxide
CID 104838904
1-(3-chloro-2-nitrophenyl)-N,N-dimethylpiperidin-4-amine
CID 104838828
2-[4-(3-chloro-2-nitrophenyl)piperazin-1-yl]ethanol
CID 104838811
[2-chloro-6-(4-methylsulfonylpiperazin-1-yl)phenyl]methanol
CID 62993803
1-(4-chloro-2-nitrophenyl)-4-methylsulfonyl-1,4-diazepane
CID 134038762
1-(3-chloro-2-nitrophenyl)-N-methylpyrrolidin-3-amine
CID 104839441
5-chloro-4-(4-methylsulfonylpiperazin-1-yl)-7-nitroquinolin-8-ol
CID 166150244
1-(3-chloro-2-nitrophenyl)-4-ethylpiperidine-4-carboxylic acid
CID 104835169
1-methylsulfonyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,4-diazepane
CID 24632022
4-(3-chloro-2-nitrophenyl)-2-methylmorpholine
CID 104838773
1-(3-chloro-2-nitrophenyl)-3-ethylazetidin-3-ol
CID 113459385

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-nitrophenyl)-4-methylsulfonylpiperazine?
The IUPAC name of 1-(3-chloro-2-nitrophenyl)-4-methylsulfonylpiperazine (CID 104839007) is 1-(3-chloro-2-nitrophenyl)-4-methylsulfonylpiperazine.
What is the SMILES notation for 1-(3-chloro-2-nitrophenyl)-4-methylsulfonylpiperazine?
The canonical SMILES for 1-(3-chloro-2-nitrophenyl)-4-methylsulfonylpiperazine is CS(=O)(=O)N1CCN(c2cccc(Cl)c2[N+](=O)[O-])CC1.
What is the InChIKey of 1-(3-chloro-2-nitrophenyl)-4-methylsulfonylpiperazine?
The InChIKey is KCUAICMXWUDYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O4S/c1-20(18,19)14-7-5-13(6-8-14)10-4-2-3-9(12)11(10)15(16)17/h2-4H,5-8H2,1H3.
What are the key properties of 1-(3-chloro-2-nitrophenyl)-4-methylsulfonylpiperazine?
1-(3-chloro-2-nitrophenyl)-4-methylsulfonylpiperazine has a molecular weight of 319.77 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-nitrophenyl)-4-methylsulfonylpiperazine is sourced from PubChem (CID 104839007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).