(2-chlorophenyl)-(4-ethylsulfonylpiperazin-1-yl)methanone

C13H17ClN2O3S — CID 719628

IUPAC(2-chlorophenyl)-(4-ethylsulfonylpiperazin-1-yl)methanone
SMILESCCS(=O)(=O)N1CCN(C(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C13H17ClN2O3S/c1-2-20(18,19)16-9-7-15(8-10-16)13(17)11-5-3-4-6-12(11)14/h3-6H,2,7-10H2,1H3
InChIKeyAZCNOWXOFXYUNV-UHFFFAOYSA-N
MW316.81 g/mol
LogP1.45
Rot. Bonds3

About (2-chlorophenyl)-(4-ethylsulfonylpiperazin-1-yl)methanone

(2-chlorophenyl)-(4-ethylsulfonylpiperazin-1-yl)methanone (PubChem CID 719628) has the molecular formula C13H17ClN2O3S and a molecular weight of 316.81 g/mol. Its IUPAC name is (2-chlorophenyl)-(4-ethylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-(4-ethylsulfonylpiperazin-1-yl)methanone
PubChem CID719628
Molecular FormulaC13H17ClN2O3S
Molecular Weight316.81 g/mol
Exact Mass316.06
IUPAC Name(2-chlorophenyl)-(4-ethylsulfonylpiperazin-1-yl)methanone
SMILESCCS(=O)(=O)N1CCN(C(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C13H17ClN2O3S/c1-2-20(18,19)16-9-7-15(8-10-16)13(17)11-5-3-4-6-12(11)14/h3-6H,2,7-10H2,1H3
InChIKeyAZCNOWXOFXYUNV-UHFFFAOYSA-N
XLogP1.45
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 ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-(4-ethylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of (2-chlorophenyl)-(4-ethylsulfonylpiperazin-1-yl)methanone (CID 719628) is (2-chlorophenyl)-(4-ethylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for (2-chlorophenyl)-(4-ethylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for (2-chlorophenyl)-(4-ethylsulfonylpiperazin-1-yl)methanone is CCS(=O)(=O)N1CCN(C(=O)c2ccccc2Cl)CC1.
What is the InChIKey of (2-chlorophenyl)-(4-ethylsulfonylpiperazin-1-yl)methanone?
The InChIKey is AZCNOWXOFXYUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3S/c1-2-20(18,19)16-9-7-15(8-10-16)13(17)11-5-3-4-6-12(11)14/h3-6H,2,7-10H2,1H3.
What are the key properties of (2-chlorophenyl)-(4-ethylsulfonylpiperazin-1-yl)methanone?
(2-chlorophenyl)-(4-ethylsulfonylpiperazin-1-yl)methanone has a molecular weight of 316.81 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-(4-ethylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 719628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).