1-(4-benzylsulfonylpiperazin-1-yl)-2-chloroethanone

C13H17ClN2O3S — CID 9115291

IUPAC1-(4-benzylsulfonylpiperazin-1-yl)-2-chloroethanone
SMILESO=C(CCl)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C13H17ClN2O3S/c14-10-13(17)15-6-8-16(9-7-15)20(18,19)11-12-4-2-1-3-5-12/h1-5H,6-11H2
InChIKeyUDWPDBKKCGKGEJ-UHFFFAOYSA-N
MW316.81 g/mol
LogP0.90
Rot. Bonds4

About 1-(4-benzylsulfonylpiperazin-1-yl)-2-chloroethanone

1-(4-benzylsulfonylpiperazin-1-yl)-2-chloroethanone (PubChem CID 9115291) has the molecular formula C13H17ClN2O3S and a molecular weight of 316.81 g/mol. Its IUPAC name is 1-(4-benzylsulfonylpiperazin-1-yl)-2-chloroethanone.

Molecular Properties

Compound Name1-(4-benzylsulfonylpiperazin-1-yl)-2-chloroethanone
PubChem CID9115291
Molecular FormulaC13H17ClN2O3S
Molecular Weight316.81 g/mol
Exact Mass316.06
IUPAC Name1-(4-benzylsulfonylpiperazin-1-yl)-2-chloroethanone
SMILESO=C(CCl)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C13H17ClN2O3S/c14-10-13(17)15-6-8-16(9-7-15)20(18,19)11-12-4-2-1-3-5-12/h1-5H,6-11H2
InChIKeyUDWPDBKKCGKGEJ-UHFFFAOYSA-N
XLogP0.90
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 50.90
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-benzylsulfonylpiperazin-1-yl)-2-chloroethanone?
The IUPAC name of 1-(4-benzylsulfonylpiperazin-1-yl)-2-chloroethanone (CID 9115291) is 1-(4-benzylsulfonylpiperazin-1-yl)-2-chloroethanone.
What is the SMILES notation for 1-(4-benzylsulfonylpiperazin-1-yl)-2-chloroethanone?
The canonical SMILES for 1-(4-benzylsulfonylpiperazin-1-yl)-2-chloroethanone is O=C(CCl)N1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylsulfonylpiperazin-1-yl)-2-chloroethanone?
The InChIKey is UDWPDBKKCGKGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3S/c14-10-13(17)15-6-8-16(9-7-15)20(18,19)11-12-4-2-1-3-5-12/h1-5H,6-11H2.
What are the key properties of 1-(4-benzylsulfonylpiperazin-1-yl)-2-chloroethanone?
1-(4-benzylsulfonylpiperazin-1-yl)-2-chloroethanone has a molecular weight of 316.81 g/mol, XLogP of 0.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylsulfonylpiperazin-1-yl)-2-chloroethanone is sourced from PubChem (CID 9115291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).