1-(2-chloro-6-nitrophenyl)-4-ethylsulfonylpiperazine

C12H16ClN3O4S — CID 2913909

IUPAC1-(2-chloro-6-nitrophenyl)-4-ethylsulfonylpiperazine
SMILESCCS(=O)(=O)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H16ClN3O4S/c1-2-21(19,20)15-8-6-14(7-9-15)12-10(13)4-3-5-11(12)16(17)18/h3-5H,2,6-9H2,1H3
InChIKeyCHTSOWAARCPADO-UHFFFAOYSA-N
MW333.80 g/mol
LogP1.72
Rot. Bonds4

About 1-(2-chloro-6-nitrophenyl)-4-ethylsulfonylpiperazine

1-(2-chloro-6-nitrophenyl)-4-ethylsulfonylpiperazine (PubChem CID 2913909) has the molecular formula C12H16ClN3O4S and a molecular weight of 333.80 g/mol. Its IUPAC name is 1-(2-chloro-6-nitrophenyl)-4-ethylsulfonylpiperazine.

Molecular Properties

Compound Name1-(2-chloro-6-nitrophenyl)-4-ethylsulfonylpiperazine
PubChem CID2913909
Molecular FormulaC12H16ClN3O4S
Molecular Weight333.80 g/mol
Exact Mass333.06
IUPAC Name1-(2-chloro-6-nitrophenyl)-4-ethylsulfonylpiperazine
SMILESCCS(=O)(=O)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H16ClN3O4S/c1-2-21(19,20)15-8-6-14(7-9-15)12-10(13)4-3-5-11(12)16(17)18/h3-5H,2,6-9H2,1H3
InChIKeyCHTSOWAARCPADO-UHFFFAOYSA-N
XLogP1.72
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 51.72
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

4-(2-Chloro-4-nitrophenyl)-2-methyl-1-methylsulfonylpiperazine
CID 2887865
4-(4-Chloro-2-nitrophenyl)-2-methyl-1-methylsulfonylpiperazine
CID 2887593
1-(4-Chloro-2-nitrophenyl)-4-(methylsulfonyl)piperazine
CID 2887760
1-(2-Chloro-6-nitrophenyl)-4-methylsulfonylpiperazine
CID 2888420
N-[3-(4-Chloro-2-nitro-phenylamino)-propyl]-methanesulfonamide
CID 604059
N-{2-[(5-chloro-2-nitrophenyl)amino]ethyl}methanesulfonamide
CID 2883355
1-Benzylsulfonyl-4-(2-chloro-6-nitrophenyl)piperazine
CID 2905951
1-(Methylsulfonyl)-4-(2-nitrophenyl)piperazine
CID 2906399
N-{2-[(2-chloro-6-nitrophenyl)amino]ethyl}benzenesulfonamide
CID 2914229
1-(4-Chloro-2-nitrophenyl)-4-(ethylsulfonyl)piperazine
CID 2941866
N-{3-[(2-chloro-6-nitrophenyl)amino]propyl}methanesulfonamide
CID 3138170
n-(2-((4-Chloro-2-nitrophenyl)amino)ethyl)methanesulfonamide
CID 4574330

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-nitrophenyl)-4-ethylsulfonylpiperazine?
The IUPAC name of 1-(2-chloro-6-nitrophenyl)-4-ethylsulfonylpiperazine (CID 2913909) is 1-(2-chloro-6-nitrophenyl)-4-ethylsulfonylpiperazine.
What is the SMILES notation for 1-(2-chloro-6-nitrophenyl)-4-ethylsulfonylpiperazine?
The canonical SMILES for 1-(2-chloro-6-nitrophenyl)-4-ethylsulfonylpiperazine is CCS(=O)(=O)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-(2-chloro-6-nitrophenyl)-4-ethylsulfonylpiperazine?
The InChIKey is CHTSOWAARCPADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O4S/c1-2-21(19,20)15-8-6-14(7-9-15)12-10(13)4-3-5-11(12)16(17)18/h3-5H,2,6-9H2,1H3.
What are the key properties of 1-(2-chloro-6-nitrophenyl)-4-ethylsulfonylpiperazine?
1-(2-chloro-6-nitrophenyl)-4-ethylsulfonylpiperazine has a molecular weight of 333.80 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-nitrophenyl)-4-ethylsulfonylpiperazine is sourced from PubChem (CID 2913909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).