3-ethyl-4-(2-nitrophenyl)sulfonylpiperazin-2-one

C12H15N3O5S — CID 63600532

IUPAC3-ethyl-4-(2-nitrophenyl)sulfonylpiperazin-2-one
SMILESCCC1C(=O)NCCN1S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O5S/c1-2-9-12(16)13-7-8-14(9)21(19,20)11-6-4-3-5-10(11)15(17)18/h3-6,9H,2,7-8H2,1H3,(H,13,16)
InChIKeyJLOKRCOOVITNNU-UHFFFAOYSA-N
MW313.33 g/mol
LogP0.49
Rot. Bonds4

About 3-ethyl-4-(2-nitrophenyl)sulfonylpiperazin-2-one

3-ethyl-4-(2-nitrophenyl)sulfonylpiperazin-2-one (PubChem CID 63600532) has the molecular formula C12H15N3O5S and a molecular weight of 313.33 g/mol. Its IUPAC name is 3-ethyl-4-(2-nitrophenyl)sulfonylpiperazin-2-one.

Molecular Properties

Compound Name3-ethyl-4-(2-nitrophenyl)sulfonylpiperazin-2-one
PubChem CID63600532
Molecular FormulaC12H15N3O5S
Molecular Weight313.33 g/mol
Exact Mass313.07
IUPAC Name3-ethyl-4-(2-nitrophenyl)sulfonylpiperazin-2-one
SMILESCCC1C(=O)NCCN1S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O5S/c1-2-9-12(16)13-7-8-14(9)21(19,20)11-6-4-3-5-10(11)15(17)18/h3-6,9H,2,7-8H2,1H3,(H,13,16)
InChIKeyJLOKRCOOVITNNU-UHFFFAOYSA-N
XLogP0.49
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 50.49
H-Bond Donors ≤ 51
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

3-methyl-4-(2-methyl-3-nitrophenyl)sulfonylpiperazin-2-one
CID 63363150
3-ethyl-1-(2-nitrophenyl)sulfonylpiperidin-4-one
CID 114508484
3-ethyl-4-[(2-hydrazinyl-3-pyridinyl)sulfonyl]piperazin-2-one
CID 63603348
3-ethyl-4-[4-(ethylamino)phenyl]sulfonylpiperazin-2-one
CID 63604777
3-methyl-1-(2-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 119981791
1-(2-nitrophenyl)sulfonylpiperazin-2-ol
CID 174480928
4-(5-amino-2-methylphenyl)sulfonyl-3-ethylpiperazin-2-one
CID 63600786
3-ethyl-4-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]piperazin-2-one
CID 63601722
1-(2-nitrophenyl)sulfonyl-1,5-diazocane
CID 121014557
4-(5-amino-2-nitrophenyl)sulfonyl-3-methylpiperazin-2-one
CID 63602666
4-[(6-amino-3-pyridinyl)sulfonyl]-3-ethylpiperazin-2-one
CID 63604435
(2R)-2-methyl-1-(2-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 162393948

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-(2-nitrophenyl)sulfonylpiperazin-2-one?
The IUPAC name of 3-ethyl-4-(2-nitrophenyl)sulfonylpiperazin-2-one (CID 63600532) is 3-ethyl-4-(2-nitrophenyl)sulfonylpiperazin-2-one.
What is the SMILES notation for 3-ethyl-4-(2-nitrophenyl)sulfonylpiperazin-2-one?
The canonical SMILES for 3-ethyl-4-(2-nitrophenyl)sulfonylpiperazin-2-one is CCC1C(=O)NCCN1S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-ethyl-4-(2-nitrophenyl)sulfonylpiperazin-2-one?
The InChIKey is JLOKRCOOVITNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5S/c1-2-9-12(16)13-7-8-14(9)21(19,20)11-6-4-3-5-10(11)15(17)18/h3-6,9H,2,7-8H2,1H3,(H,13,16).
What are the key properties of 3-ethyl-4-(2-nitrophenyl)sulfonylpiperazin-2-one?
3-ethyl-4-(2-nitrophenyl)sulfonylpiperazin-2-one has a molecular weight of 313.33 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-(2-nitrophenyl)sulfonylpiperazin-2-one is sourced from PubChem (CID 63600532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).