1-(4-methylsulfonylpiperazin-1-yl)-2-(4-nitrophenyl)ethanone

C13H17N3O5S — CID 1246655

IUPAC1-(4-methylsulfonylpiperazin-1-yl)-2-(4-nitrophenyl)ethanone
SMILESCS(=O)(=O)N1CCN(C(=O)Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C13H17N3O5S/c1-22(20,21)15-8-6-14(7-9-15)13(17)10-11-2-4-12(5-3-11)16(18)19/h2-5H,6-10H2,1H3
InChIKeyDKUQTDQENHUHQX-UHFFFAOYSA-N
MW327.36 g/mol
LogP0.24
Rot. Bonds4

About 1-(4-methylsulfonylpiperazin-1-yl)-2-(4-nitrophenyl)ethanone

1-(4-methylsulfonylpiperazin-1-yl)-2-(4-nitrophenyl)ethanone (PubChem CID 1246655) has the molecular formula C13H17N3O5S and a molecular weight of 327.36 g/mol. Its IUPAC name is 1-(4-methylsulfonylpiperazin-1-yl)-2-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(4-methylsulfonylpiperazin-1-yl)-2-(4-nitrophenyl)ethanone
PubChem CID1246655
Molecular FormulaC13H17N3O5S
Molecular Weight327.36 g/mol
Exact Mass327.09
IUPAC Name1-(4-methylsulfonylpiperazin-1-yl)-2-(4-nitrophenyl)ethanone
SMILESCS(=O)(=O)N1CCN(C(=O)Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C13H17N3O5S/c1-22(20,21)15-8-6-14(7-9-15)13(17)10-11-2-4-12(5-3-11)16(18)19/h2-5H,6-10H2,1H3
InChIKeyDKUQTDQENHUHQX-UHFFFAOYSA-N
XLogP0.24
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 50.24
H-Bond Donors ≤ 50
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 1-(4-methylsulfonylpiperazin-1-yl)-2-(4-nitrophenyl)ethanone 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-methylsulfonylpiperazin-1-yl)-2-(4-nitrophenyl)ethanone?
The IUPAC name of 1-(4-methylsulfonylpiperazin-1-yl)-2-(4-nitrophenyl)ethanone (CID 1246655) is 1-(4-methylsulfonylpiperazin-1-yl)-2-(4-nitrophenyl)ethanone.
What is the SMILES notation for 1-(4-methylsulfonylpiperazin-1-yl)-2-(4-nitrophenyl)ethanone?
The canonical SMILES for 1-(4-methylsulfonylpiperazin-1-yl)-2-(4-nitrophenyl)ethanone is CS(=O)(=O)N1CCN(C(=O)Cc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-(4-methylsulfonylpiperazin-1-yl)-2-(4-nitrophenyl)ethanone?
The InChIKey is DKUQTDQENHUHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5S/c1-22(20,21)15-8-6-14(7-9-15)13(17)10-11-2-4-12(5-3-11)16(18)19/h2-5H,6-10H2,1H3.
What are the key properties of 1-(4-methylsulfonylpiperazin-1-yl)-2-(4-nitrophenyl)ethanone?
1-(4-methylsulfonylpiperazin-1-yl)-2-(4-nitrophenyl)ethanone has a molecular weight of 327.36 g/mol, XLogP of 0.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonylpiperazin-1-yl)-2-(4-nitrophenyl)ethanone is sourced from PubChem (CID 1246655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).