[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

C22H27N5O5S — CID 55926856

IUPAC[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)OCC(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C22H27N5O5S/c1-17-5-7-18(8-6-17)33(30,31)27-11-2-4-19(27)21(29)32-16-20(28)25-12-14-26(15-13-25)22-23-9-3-10-24-22/h3,5-10,19H,2,4,11-16H2,1H3/t19-/m0/s1
InChIKeyWGBQHTVNVSANSN-IBGZPJMESA-N
MW473.56 g/mol
LogP0.83
Rot. Bonds6

About [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 55926856) has the molecular formula C22H27N5O5S and a molecular weight of 473.56 g/mol. Its IUPAC name is [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID55926856
Molecular FormulaC22H27N5O5S
Molecular Weight473.56 g/mol
Exact Mass473.17
IUPAC Name[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)OCC(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C22H27N5O5S/c1-17-5-7-18(8-6-17)33(30,31)27-11-2-4-19(27)21(29)32-16-20(28)25-12-14-26(15-13-25)22-23-9-3-10-24-22/h3,5-10,19H,2,4,11-16H2,1H3/t19-/m0/s1
InChIKeyWGBQHTVNVSANSN-IBGZPJMESA-N
XLogP0.83
TPSA113.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 51648359
[2-(cyclopropylamino)-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11907586
[2-(cyclopentylamino)-2-oxoethyl] (2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 7617627
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 55306032
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 55925574
[2-(tert-butylamino)-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 7617586
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-methylcyclopropane-1-carboxylate
CID 51110303
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 55926315
1,3-benzothiazol-2-ylmethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2103340
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899
(2S)-1-(4-methylphenyl)sulfonyl-N-[2-(pyridin-2-ylamino)ethyl]pyrrolidine-2-carboxamide
CID 60589639

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 55926856) is [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)OCC(=O)N2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is WGBQHTVNVSANSN-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27N5O5S/c1-17-5-7-18(8-6-17)33(30,31)27-11-2-4-19(27)21(29)32-16-20(28)25-12-14-26(15-13-25)22-23-9-3-10-24-22/h3,5-10,19H,2,4,11-16H2,1H3/t19-/m0/s1.
What are the key properties of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 473.56 g/mol, XLogP of 0.83, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 55926856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).