1-(4-nitrophenyl)sulfonylpiperazin-2-one;hydrochloride

C10H12ClN3O5S — CID 68798853

IUPAC1-(4-nitrophenyl)sulfonylpiperazin-2-one;hydrochloride
SMILESCl.O=C1CNCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H11N3O5S.ClH/c14-10-7-11-5-6-12(10)19(17,18)9-3-1-8(2-4-9)13(15)16;/h1-4,11H,5-7H2;1H
InChIKeyICGVQMHJVYIZJV-UHFFFAOYSA-N
MW321.74 g/mol
LogP0.14
Rot. Bonds3

About 1-(4-nitrophenyl)sulfonylpiperazin-2-one;hydrochloride

1-(4-nitrophenyl)sulfonylpiperazin-2-one;hydrochloride (PubChem CID 68798853) has the molecular formula C10H12ClN3O5S and a molecular weight of 321.74 g/mol. Its IUPAC name is 1-(4-nitrophenyl)sulfonylpiperazin-2-one;hydrochloride.

Molecular Properties

Compound Name1-(4-nitrophenyl)sulfonylpiperazin-2-one;hydrochloride
PubChem CID68798853
Molecular FormulaC10H12ClN3O5S
Molecular Weight321.74 g/mol
Exact Mass321.02
IUPAC Name1-(4-nitrophenyl)sulfonylpiperazin-2-one;hydrochloride
SMILESCl.O=C1CNCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H11N3O5S.ClH/c14-10-7-11-5-6-12(10)19(17,18)9-3-1-8(2-4-9)13(15)16;/h1-4,11H,5-7H2;1H
InChIKeyICGVQMHJVYIZJV-UHFFFAOYSA-N
XLogP0.14
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.74
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(4-nitrophenyl)sulfonylpiperazin-2-one;hydrochloride 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 1-(4-nitrophenyl)sulfonylpiperazin-2-one;hydrochloride?
The IUPAC name of 1-(4-nitrophenyl)sulfonylpiperazin-2-one;hydrochloride (CID 68798853) is 1-(4-nitrophenyl)sulfonylpiperazin-2-one;hydrochloride.
What is the SMILES notation for 1-(4-nitrophenyl)sulfonylpiperazin-2-one;hydrochloride?
The canonical SMILES for 1-(4-nitrophenyl)sulfonylpiperazin-2-one;hydrochloride is Cl.O=C1CNCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-nitrophenyl)sulfonylpiperazin-2-one;hydrochloride?
The InChIKey is ICGVQMHJVYIZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O5S.ClH/c14-10-7-11-5-6-12(10)19(17,18)9-3-1-8(2-4-9)13(15)16;/h1-4,11H,5-7H2;1H.
What are the key properties of 1-(4-nitrophenyl)sulfonylpiperazin-2-one;hydrochloride?
1-(4-nitrophenyl)sulfonylpiperazin-2-one;hydrochloride has a molecular weight of 321.74 g/mol, XLogP of 0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)sulfonylpiperazin-2-one;hydrochloride is sourced from PubChem (CID 68798853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).