[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate

C15H19ClN2O6S2 — CID 55454085

IUPAC[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
SMILESCS(=O)(=O)N1CCN(C(=O)COC(=O)CCC(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C15H19ClN2O6S2/c1-26(22,23)18-8-6-17(7-9-18)14(20)10-24-15(21)5-2-11(19)12-3-4-13(16)25-12/h3-4H,2,5-10H2,1H3
InChIKeyGJJUABCTXJNBMC-UHFFFAOYSA-N
MW422.91 g/mol
LogP1.01
Rot. Bonds7

About [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate

[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate (PubChem CID 55454085) has the molecular formula C15H19ClN2O6S2 and a molecular weight of 422.91 g/mol. Its IUPAC name is [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
PubChem CID55454085
Molecular FormulaC15H19ClN2O6S2
Molecular Weight422.91 g/mol
Exact Mass422.04
IUPAC Name[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
SMILESCS(=O)(=O)N1CCN(C(=O)COC(=O)CCC(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C15H19ClN2O6S2/c1-26(22,23)18-8-6-17(7-9-18)14(20)10-24-15(21)5-2-11(19)12-3-4-13(16)25-12/h3-4H,2,5-10H2,1H3
InChIKeyGJJUABCTXJNBMC-UHFFFAOYSA-N
XLogP1.01
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.91
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate with MolForge

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Related Compounds

[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate
CID 55454084
amino 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 142178615
1-(5-chlorothiophen-2-yl)-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]butane-1,4-dione
CID 134021698
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
CID 55463204
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 55454025
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7238075
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7238052
[2-(2-methylanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7238274
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-(3-fluorophenyl)acetate
CID 35434056
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(4-chlorophenyl)-4-oxobutanoate
CID 78760203
1-(5-chlorothiophen-2-yl)pentane-1,4-dione
CID 82127105
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate
CID 55453153

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate?
The IUPAC name of [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate (CID 55454085) is [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate.
What is the SMILES notation for [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate?
The canonical SMILES for [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate is CS(=O)(=O)N1CCN(C(=O)COC(=O)CCC(=O)c2ccc(Cl)s2)CC1.
What is the InChIKey of [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate?
The InChIKey is GJJUABCTXJNBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O6S2/c1-26(22,23)18-8-6-17(7-9-18)14(20)10-24-15(21)5-2-11(19)12-3-4-13(16)25-12/h3-4H,2,5-10H2,1H3.
What are the key properties of [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate?
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate has a molecular weight of 422.91 g/mol, XLogP of 1.01, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate is sourced from PubChem (CID 55454085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).