4-(2-methyl-4-nitrophenyl)sulfonylpiperazin-2-one

C11H13N3O5S — CID 37496718

IUPAC4-(2-methyl-4-nitrophenyl)sulfonylpiperazin-2-one
SMILESCc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CCNC(=O)C1
InChIInChI=1S/C11H13N3O5S/c1-8-6-9(14(16)17)2-3-10(8)20(18,19)13-5-4-12-11(15)7-13/h2-3,6H,4-5,7H2,1H3,(H,12,15)
InChIKeyIEOLKCLLCCOZMH-UHFFFAOYSA-N
MW299.31 g/mol
LogP0.02
Rot. Bonds3

About 4-(2-methyl-4-nitrophenyl)sulfonylpiperazin-2-one

4-(2-methyl-4-nitrophenyl)sulfonylpiperazin-2-one (PubChem CID 37496718) has the molecular formula C11H13N3O5S and a molecular weight of 299.31 g/mol. Its IUPAC name is 4-(2-methyl-4-nitrophenyl)sulfonylpiperazin-2-one.

Molecular Properties

Compound Name4-(2-methyl-4-nitrophenyl)sulfonylpiperazin-2-one
PubChem CID37496718
Molecular FormulaC11H13N3O5S
Molecular Weight299.31 g/mol
Exact Mass299.06
IUPAC Name4-(2-methyl-4-nitrophenyl)sulfonylpiperazin-2-one
SMILESCc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CCNC(=O)C1
InChIInChI=1S/C11H13N3O5S/c1-8-6-9(14(16)17)2-3-10(8)20(18,19)13-5-4-12-11(15)7-13/h2-3,6H,4-5,7H2,1H3,(H,12,15)
InChIKeyIEOLKCLLCCOZMH-UHFFFAOYSA-N
XLogP0.02
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 50.02
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

1-(2-methyl-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963542
3-methyl-1-(2-methyl-4-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 119982218
1-(2-amino-5-nitrophenyl)sulfonyl-1,4-diazepan-5-one
CID 62999028
4-(3,4-dimethyl-5-nitrophenyl)sulfonylpiperazin-2-one
CID 60681286
1-[1-(2-methyl-4-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine
CID 119975033
4-[(3-nitrophenyl)methylsulfonyl]piperazin-2-one
CID 53417712
4-(3-fluoro-2-nitrophenyl)sulfonylpiperazin-2-one
CID 47261545
(3S)-3-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 104976463
1-(4-bromo-2-methylphenyl)sulfonyl-1,4-diazepan-5-one
CID 131963610
4-(3-amino-2-nitrophenyl)sulfonylpiperazin-2-one
CID 115993327
N-methyl-2-[1-(2-methyl-4-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride
CID 120718273
1-(2-methyl-4-nitrophenyl)imidazolidin-2-one
CID 115370555

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-4-nitrophenyl)sulfonylpiperazin-2-one?
The IUPAC name of 4-(2-methyl-4-nitrophenyl)sulfonylpiperazin-2-one (CID 37496718) is 4-(2-methyl-4-nitrophenyl)sulfonylpiperazin-2-one.
What is the SMILES notation for 4-(2-methyl-4-nitrophenyl)sulfonylpiperazin-2-one?
The canonical SMILES for 4-(2-methyl-4-nitrophenyl)sulfonylpiperazin-2-one is Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CCNC(=O)C1.
What is the InChIKey of 4-(2-methyl-4-nitrophenyl)sulfonylpiperazin-2-one?
The InChIKey is IEOLKCLLCCOZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O5S/c1-8-6-9(14(16)17)2-3-10(8)20(18,19)13-5-4-12-11(15)7-13/h2-3,6H,4-5,7H2,1H3,(H,12,15).
What are the key properties of 4-(2-methyl-4-nitrophenyl)sulfonylpiperazin-2-one?
4-(2-methyl-4-nitrophenyl)sulfonylpiperazin-2-one has a molecular weight of 299.31 g/mol, XLogP of 0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-4-nitrophenyl)sulfonylpiperazin-2-one is sourced from PubChem (CID 37496718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).