1-[4-(benzenesulfonyl)piperazin-1-yl]-2-chloroethanone

C12H15ClN2O3S — CID 2052038

IUPAC1-[4-(benzenesulfonyl)piperazin-1-yl]-2-chloroethanone
SMILESO=C(CCl)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C12H15ClN2O3S/c13-10-12(16)14-6-8-15(9-7-14)19(17,18)11-4-2-1-3-5-11/h1-5H,6-10H2
InChIKeyTYOQEDJEURTNRB-UHFFFAOYSA-N
MW302.78 g/mol
LogP0.76
Rot. Bonds3

About 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-chloroethanone

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-chloroethanone (PubChem CID 2052038) has the molecular formula C12H15ClN2O3S and a molecular weight of 302.78 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-chloroethanone.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-chloroethanone
PubChem CID2052038
Molecular FormulaC12H15ClN2O3S
Molecular Weight302.78 g/mol
Exact Mass302.05
IUPAC Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-chloroethanone
SMILESO=C(CCl)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C12H15ClN2O3S/c13-10-12(16)14-6-8-15(9-7-14)19(17,18)11-4-2-1-3-5-11/h1-5H,6-10H2
InChIKeyTYOQEDJEURTNRB-UHFFFAOYSA-N
XLogP0.76
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-chloroethanone?
The IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-chloroethanone (CID 2052038) is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-chloroethanone.
What is the SMILES notation for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-chloroethanone?
The canonical SMILES for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-chloroethanone is O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-chloroethanone?
The InChIKey is TYOQEDJEURTNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3S/c13-10-12(16)14-6-8-15(9-7-14)19(17,18)11-4-2-1-3-5-11/h1-5H,6-10H2.
What are the key properties of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-chloroethanone?
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-chloroethanone has a molecular weight of 302.78 g/mol, XLogP of 0.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-chloroethanone is sourced from PubChem (CID 2052038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).