2-chloro-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone

C13H17ClN2O3S — CID 2051960

IUPAC2-chloro-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1
InChIInChI=1S/C13H17ClN2O3S/c1-11-2-4-12(5-3-11)20(18,19)16-8-6-15(7-9-16)13(17)10-14/h2-5H,6-10H2,1H3
InChIKeyVXKRRLAIQCSGHI-UHFFFAOYSA-N
MW316.81 g/mol
LogP1.07
Rot. Bonds3

About 2-chloro-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone

2-chloro-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 2051960) has the molecular formula C13H17ClN2O3S and a molecular weight of 316.81 g/mol. Its IUPAC name is 2-chloro-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID2051960
Molecular FormulaC13H17ClN2O3S
Molecular Weight316.81 g/mol
Exact Mass316.06
IUPAC Name2-chloro-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1
InChIInChI=1S/C13H17ClN2O3S/c1-11-2-4-12(5-3-11)20(18,19)16-8-6-15(7-9-16)13(17)10-14/h2-5H,6-10H2,1H3
InChIKeyVXKRRLAIQCSGHI-UHFFFAOYSA-N
XLogP1.07
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-chloro-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]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 2-chloro-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone (CID 2051960) is 2-chloro-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone is Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1.
What is the InChIKey of 2-chloro-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is VXKRRLAIQCSGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3S/c1-11-2-4-12(5-3-11)20(18,19)16-8-6-15(7-9-16)13(17)10-14/h2-5H,6-10H2,1H3.
What are the key properties of 2-chloro-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
2-chloro-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 316.81 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 2051960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).