4-[(3-nitrophenyl)methylsulfonyl]piperazin-2-one

C11H13N3O5S — CID 53417712

IUPAC4-[(3-nitrophenyl)methylsulfonyl]piperazin-2-one
SMILESO=C1CN(S(=O)(=O)Cc2cccc([N+](=O)[O-])c2)CCN1
InChIInChI=1S/C11H13N3O5S/c15-11-7-13(5-4-12-11)20(18,19)8-9-2-1-3-10(6-9)14(16)17/h1-3,6H,4-5,7-8H2,(H,12,15)
InChIKeyUQBPDIHFVWTNOW-UHFFFAOYSA-N
MW299.31 g/mol
LogP-0.14
Rot. Bonds4

About 4-[(3-nitrophenyl)methylsulfonyl]piperazin-2-one

4-[(3-nitrophenyl)methylsulfonyl]piperazin-2-one (PubChem CID 53417712) has the molecular formula C11H13N3O5S and a molecular weight of 299.31 g/mol. Its IUPAC name is 4-[(3-nitrophenyl)methylsulfonyl]piperazin-2-one.

Molecular Properties

Compound Name4-[(3-nitrophenyl)methylsulfonyl]piperazin-2-one
PubChem CID53417712
Molecular FormulaC11H13N3O5S
Molecular Weight299.31 g/mol
Exact Mass299.06
IUPAC Name4-[(3-nitrophenyl)methylsulfonyl]piperazin-2-one
SMILESO=C1CN(S(=O)(=O)Cc2cccc([N+](=O)[O-])c2)CCN1
InChIInChI=1S/C11H13N3O5S/c15-11-7-13(5-4-12-11)20(18,19)8-9-2-1-3-10(6-9)14(16)17/h1-3,6H,4-5,7-8H2,(H,12,15)
InChIKeyUQBPDIHFVWTNOW-UHFFFAOYSA-N
XLogP-0.14
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 5-0.14
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

2-[(3-nitrophenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline
CID 28635818
4-(2-methyl-4-nitrophenyl)sulfonylpiperazin-2-one
CID 37496718
1-[(3-nitrophenyl)methylsulfonyl]-4-prop-2-ynylpiperazine
CID 122133343
1-[(3,4-dichlorophenyl)methylsulfonyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 56582049
4-(3-fluoro-2-nitrophenyl)sulfonylpiperazin-2-one
CID 47261545
4-[(3-nitrophenyl)methylsulfonyl]-4-azaspiro[2.5]octan-7-one
CID 167471133
(3-nitrophenyl)methanesulfonic acid;hydrochloride
CID 174623089
4-[[4-(aminomethyl)phenyl]methylsulfonyl]-1,4-diazepan-2-one
CID 65366264
4-(3-amino-2-nitrophenyl)sulfonylpiperazin-2-one
CID 115993327
3-[(3-nitrophenyl)methylsulfonylmethyl]azetidine
CID 81198561
1-(2-amino-5-nitrophenyl)sulfonyl-1,4-diazepan-5-one
CID 62999028
1-nitro-3-(propan-2-ylsulfonylmethyl)benzene
CID 22502078

Frequently Asked Questions

What is the IUPAC name of 4-[(3-nitrophenyl)methylsulfonyl]piperazin-2-one?
The IUPAC name of 4-[(3-nitrophenyl)methylsulfonyl]piperazin-2-one (CID 53417712) is 4-[(3-nitrophenyl)methylsulfonyl]piperazin-2-one.
What is the SMILES notation for 4-[(3-nitrophenyl)methylsulfonyl]piperazin-2-one?
The canonical SMILES for 4-[(3-nitrophenyl)methylsulfonyl]piperazin-2-one is O=C1CN(S(=O)(=O)Cc2cccc([N+](=O)[O-])c2)CCN1.
What is the InChIKey of 4-[(3-nitrophenyl)methylsulfonyl]piperazin-2-one?
The InChIKey is UQBPDIHFVWTNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O5S/c15-11-7-13(5-4-12-11)20(18,19)8-9-2-1-3-10(6-9)14(16)17/h1-3,6H,4-5,7-8H2,(H,12,15).
What are the key properties of 4-[(3-nitrophenyl)methylsulfonyl]piperazin-2-one?
4-[(3-nitrophenyl)methylsulfonyl]piperazin-2-one has a molecular weight of 299.31 g/mol, XLogP of -0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-nitrophenyl)methylsulfonyl]piperazin-2-one is sourced from PubChem (CID 53417712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).