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

C10H11N3O5S — CID 39869788

IUPAC4-(3-nitrophenyl)sulfonylpiperazin-2-one
SMILESO=C1CN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CCN1
InChIInChI=1S/C10H11N3O5S/c14-10-7-12(5-4-11-10)19(17,18)9-3-1-2-8(6-9)13(15)16/h1-3,6H,4-5,7H2,(H,11,14)
InChIKeyOUPIGHVJMVXBJQ-UHFFFAOYSA-N
MW285.28 g/mol
LogP-0.28
Rot. Bonds3

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

4-(3-nitrophenyl)sulfonylpiperazin-2-one (PubChem CID 39869788) has the molecular formula C10H11N3O5S and a molecular weight of 285.28 g/mol. Its IUPAC name is 4-(3-nitrophenyl)sulfonylpiperazin-2-one.

Molecular Properties

Compound Name4-(3-nitrophenyl)sulfonylpiperazin-2-one
PubChem CID39869788
Molecular FormulaC10H11N3O5S
Molecular Weight285.28 g/mol
Exact Mass285.04
IUPAC Name4-(3-nitrophenyl)sulfonylpiperazin-2-one
SMILESO=C1CN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CCN1
InChIInChI=1S/C10H11N3O5S/c14-10-7-12(5-4-11-10)19(17,18)9-3-1-2-8(6-9)13(15)16/h1-3,6H,4-5,7H2,(H,11,14)
InChIKeyOUPIGHVJMVXBJQ-UHFFFAOYSA-N
XLogP-0.28
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 5-0.28
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'}

Analyze 4-(3-nitrophenyl)sulfonylpiperazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-nitrophenyl)sulfonylpiperazin-2-one?
The IUPAC name of 4-(3-nitrophenyl)sulfonylpiperazin-2-one (CID 39869788) is 4-(3-nitrophenyl)sulfonylpiperazin-2-one.
What is the SMILES notation for 4-(3-nitrophenyl)sulfonylpiperazin-2-one?
The canonical SMILES for 4-(3-nitrophenyl)sulfonylpiperazin-2-one is O=C1CN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CCN1.
What is the InChIKey of 4-(3-nitrophenyl)sulfonylpiperazin-2-one?
The InChIKey is OUPIGHVJMVXBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O5S/c14-10-7-12(5-4-11-10)19(17,18)9-3-1-2-8(6-9)13(15)16/h1-3,6H,4-5,7H2,(H,11,14).
What are the key properties of 4-(3-nitrophenyl)sulfonylpiperazin-2-one?
4-(3-nitrophenyl)sulfonylpiperazin-2-one has a molecular weight of 285.28 g/mol, XLogP of -0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitrophenyl)sulfonylpiperazin-2-one is sourced from PubChem (CID 39869788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).