[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyrazine-2-carboxylate

C19H22N4O5S — CID 7702336

IUPAC[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyrazine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3cnccn3)CC2)c(C)c1
InChIInChI=1S/C19H22N4O5S/c1-14-3-4-17(15(2)11-14)29(26,27)23-9-7-22(8-10-23)18(24)13-28-19(25)16-12-20-5-6-21-16/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyCSSWIJDKBYTVRK-UHFFFAOYSA-N
MW418.48 g/mol
LogP0.78
Rot. Bonds5

About [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyrazine-2-carboxylate

[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyrazine-2-carboxylate (PubChem CID 7702336) has the molecular formula C19H22N4O5S and a molecular weight of 418.48 g/mol. Its IUPAC name is [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyrazine-2-carboxylate
PubChem CID7702336
Molecular FormulaC19H22N4O5S
Molecular Weight418.48 g/mol
Exact Mass418.13
IUPAC Name[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyrazine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3cnccn3)CC2)c(C)c1
InChIInChI=1S/C19H22N4O5S/c1-14-3-4-17(15(2)11-14)29(26,27)23-9-7-22(8-10-23)18(24)13-28-19(25)16-12-20-5-6-21-16/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyCSSWIJDKBYTVRK-UHFFFAOYSA-N
XLogP0.78
TPSA109.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7228982
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-propoxyethanone
CID 48651964
[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 4244380
[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 25163298
[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
CID 25162159
cyclopentyl-[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-dimethylazanium
CID 8875679
methyl 4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818495
pyrazin-2-yl-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 29436988
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(3-methoxyphenyl)methoxy]ethanone
CID 46489728
[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71954136
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(4-ethylpyridin-1-ium-1-yl)ethanone
CID 8857020
[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 3947658

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyrazine-2-carboxylate?
The IUPAC name of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyrazine-2-carboxylate (CID 7702336) is [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyrazine-2-carboxylate.
What is the SMILES notation for [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyrazine-2-carboxylate?
The canonical SMILES for [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyrazine-2-carboxylate is Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3cnccn3)CC2)c(C)c1.
What is the InChIKey of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyrazine-2-carboxylate?
The InChIKey is CSSWIJDKBYTVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5S/c1-14-3-4-17(15(2)11-14)29(26,27)23-9-7-22(8-10-23)18(24)13-28-19(25)16-12-20-5-6-21-16/h3-6,11-12H,7-10,13H2,1-2H3.
What are the key properties of [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyrazine-2-carboxylate?
[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyrazine-2-carboxylate has a molecular weight of 418.48 g/mol, XLogP of 0.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] pyrazine-2-carboxylate is sourced from PubChem (CID 7702336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).