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

C12H16ClN3O4S — CID 2941866

IUPAC1-(4-chloro-2-nitrophenyl)-4-ethylsulfonylpiperazine
SMILESCCS(=O)(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H16ClN3O4S/c1-2-21(19,20)15-7-5-14(6-8-15)11-4-3-10(13)9-12(11)16(17)18/h3-4,9H,2,5-8H2,1H3
InChIKeyVESMOZDCCRSQTD-UHFFFAOYSA-N
MW333.80 g/mol
LogP1.72
Rot. Bonds4

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

1-(4-chloro-2-nitrophenyl)-4-ethylsulfonylpiperazine (PubChem CID 2941866) has the molecular formula C12H16ClN3O4S and a molecular weight of 333.80 g/mol. Its IUPAC name is 1-(4-chloro-2-nitrophenyl)-4-ethylsulfonylpiperazine.

Molecular Properties

Compound Name1-(4-chloro-2-nitrophenyl)-4-ethylsulfonylpiperazine
PubChem CID2941866
Molecular FormulaC12H16ClN3O4S
Molecular Weight333.80 g/mol
Exact Mass333.06
IUPAC Name1-(4-chloro-2-nitrophenyl)-4-ethylsulfonylpiperazine
SMILESCCS(=O)(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H16ClN3O4S/c1-2-21(19,20)15-7-5-14(6-8-15)11-4-3-10(13)9-12(11)16(17)18/h3-4,9H,2,5-8H2,1H3
InChIKeyVESMOZDCCRSQTD-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

1-(5-Chloro-2-nitrophenyl)piperidine
CID 3096079
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
1-(4-Chloro-2-nitrophenyl)piperidine
CID 285318
N-[2-(4-Chloro-2-nitro-phenylamino)-ethyl]-benzenesulfonamide
CID 603755
N-[3-(4-Chloro-2-nitro-phenylamino)-propyl]-methanesulfonamide
CID 604059
N-{2-[(5-chloro-2-nitrophenyl)amino]ethyl}methanesulfonamide
CID 2883355
N-[3-(4-Chloro-2-nitroanilino)propyl]benzenesulfonamide
CID 555715
1-Benzylsulfonyl-4-(2-chloro-6-nitrophenyl)piperazine
CID 2905951
1-(Methylsulfonyl)-4-(2-nitrophenyl)piperazine
CID 2906399

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-nitrophenyl)-4-ethylsulfonylpiperazine?
The IUPAC name of 1-(4-chloro-2-nitrophenyl)-4-ethylsulfonylpiperazine (CID 2941866) is 1-(4-chloro-2-nitrophenyl)-4-ethylsulfonylpiperazine.
What is the SMILES notation for 1-(4-chloro-2-nitrophenyl)-4-ethylsulfonylpiperazine?
The canonical SMILES for 1-(4-chloro-2-nitrophenyl)-4-ethylsulfonylpiperazine is CCS(=O)(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-(4-chloro-2-nitrophenyl)-4-ethylsulfonylpiperazine?
The InChIKey is VESMOZDCCRSQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O4S/c1-2-21(19,20)15-7-5-14(6-8-15)11-4-3-10(13)9-12(11)16(17)18/h3-4,9H,2,5-8H2,1H3.
What are the key properties of 1-(4-chloro-2-nitrophenyl)-4-ethylsulfonylpiperazine?
1-(4-chloro-2-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-(4-chloro-2-nitrophenyl)-4-ethylsulfonylpiperazine is sourced from PubChem (CID 2941866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).