[2-(3-methylanilino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate

C22H24N2O4S — CID 24817940

IUPAC[2-(3-methylanilino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
SMILESCc1cccc(NC(=O)COC(=O)c2ccccc2SCC(=O)N2CCCC2)c1
InChIInChI=1S/C22H24N2O4S/c1-16-7-6-8-17(13-16)23-20(25)14-28-22(27)18-9-2-3-10-19(18)29-15-21(26)24-11-4-5-12-24/h2-3,6-10,13H,4-5,11-12,14-15H2,1H3,(H,23,25)
InChIKeyHCWITANLBHZTGU-UHFFFAOYSA-N
MW412.51 g/mol
LogP3.51
Rot. Bonds7

About [2-(3-methylanilino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate

[2-(3-methylanilino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate (PubChem CID 24817940) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is [2-(3-methylanilino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate.

Molecular Properties

Compound Name[2-(3-methylanilino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
PubChem CID24817940
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name[2-(3-methylanilino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
SMILESCc1cccc(NC(=O)COC(=O)c2ccccc2SCC(=O)N2CCCC2)c1
InChIInChI=1S/C22H24N2O4S/c1-16-7-6-8-17(13-16)23-20(25)14-28-22(27)18-9-2-3-10-19(18)29-15-21(26)24-11-4-5-12-24/h2-3,6-10,13H,4-5,11-12,14-15H2,1H3,(H,23,25)
InChIKeyHCWITANLBHZTGU-UHFFFAOYSA-N
XLogP3.51
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 3163308
[2-Oxo-2-(3-sulfamoylanilino)ethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 16287066
[1-(2,3-Dihydroindol-1-yl)-1-oxopropan-2-yl] 3-acetamidobenzoate
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[2-Oxo-2-(2-phenylsulfanylanilino)ethyl] 3-(dimethylamino)benzoate
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[2-(3-Acetylanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 2353604
[2-(N-methylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2431124
Methyl 2-[[2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetyl]oxyacetyl]amino]benzoate
CID 2997530
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 2997824
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-anilinobenzoate
CID 2998312
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
CID 3477046
[2-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
CID 3947072
[2-Oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of [2-(3-methylanilino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
The IUPAC name of [2-(3-methylanilino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate (CID 24817940) is [2-(3-methylanilino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate.
What is the SMILES notation for [2-(3-methylanilino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
The canonical SMILES for [2-(3-methylanilino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate is Cc1cccc(NC(=O)COC(=O)c2ccccc2SCC(=O)N2CCCC2)c1.
What is the InChIKey of [2-(3-methylanilino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
The InChIKey is HCWITANLBHZTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-16-7-6-8-17(13-16)23-20(25)14-28-22(27)18-9-2-3-10-19(18)29-15-21(26)24-11-4-5-12-24/h2-3,6-10,13H,4-5,11-12,14-15H2,1H3,(H,23,25).
What are the key properties of [2-(3-methylanilino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
[2-(3-methylanilino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate has a molecular weight of 412.51 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylanilino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate is sourced from PubChem (CID 24817940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).