[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate

C21H23ClN2O5S2 — CID 42965497

IUPAC[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
SMILESO=C(CCSc1ccc(Cl)cc1)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H23ClN2O5S2/c22-17-6-8-18(9-7-17)30-15-10-21(26)29-16-20(25)23-11-13-24(14-12-23)31(27,28)19-4-2-1-3-5-19/h1-9H,10-16H2
InChIKeyWNSJSQSWQALFPZ-UHFFFAOYSA-N
MW483.01 g/mol
LogP2.90
Rot. Bonds8

About [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate

[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate (PubChem CID 42965497) has the molecular formula C21H23ClN2O5S2 and a molecular weight of 483.01 g/mol. Its IUPAC name is [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
PubChem CID42965497
Molecular FormulaC21H23ClN2O5S2
Molecular Weight483.01 g/mol
Exact Mass482.07
IUPAC Name[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
SMILESO=C(CCSc1ccc(Cl)cc1)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H23ClN2O5S2/c22-17-6-8-18(9-7-17)30-15-10-21(26)29-16-20(25)23-11-13-24(14-12-23)31(27,28)19-4-2-1-3-5-19/h1-9H,10-16H2
InChIKeyWNSJSQSWQALFPZ-UHFFFAOYSA-N
XLogP2.90
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.01
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
CID 2605958
[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-ethoxyacetate
CID 8709251
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethylphenyl)sulfanylpropan-1-one
CID 8638824
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate
CID 42974345
2-(4-chlorophenyl)sulfanyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 2632052
[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-phenoxybutanoate
CID 42965883
[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3,5-dichlorobenzoate
CID 16523234
2-(4-chlorophenoxy)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 1074719
[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2,3-dichlorobenzoate
CID 16523107
2-(4-chlorophenyl)sulfanyl-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 18164606
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-hydroxybenzoate
CID 2629610
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-methoxyethoxy)ethanone
CID 4850064

Frequently Asked Questions

What is the IUPAC name of [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
The IUPAC name of [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate (CID 42965497) is [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate.
What is the SMILES notation for [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
The canonical SMILES for [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate is O=C(CCSc1ccc(Cl)cc1)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
The InChIKey is WNSJSQSWQALFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O5S2/c22-17-6-8-18(9-7-17)30-15-10-21(26)29-16-20(25)23-11-13-24(14-12-23)31(27,28)19-4-2-1-3-5-19/h1-9H,10-16H2.
What are the key properties of [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate has a molecular weight of 483.01 g/mol, XLogP of 2.90, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate is sourced from PubChem (CID 42965497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).