[2-(2,4-dimethylanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate

C22H22N2O5S — CID 18893675

IUPAC[2-(2,4-dimethylanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccccc2SC2CC(=O)N(C)C2=O)c(C)c1
InChIInChI=1S/C22H22N2O5S/c1-13-8-9-16(14(2)10-13)23-19(25)12-29-22(28)15-6-4-5-7-17(15)30-18-11-20(26)24(3)21(18)27/h4-10,18H,11-12H2,1-3H3,(H,23,25)
InChIKeyILCYIIYXJZXPIE-UHFFFAOYSA-N
MW426.49 g/mol
LogP2.95
Rot. Bonds6

About [2-(2,4-dimethylanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate

[2-(2,4-dimethylanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate (PubChem CID 18893675) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is [2-(2,4-dimethylanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate.

Molecular Properties

Compound Name[2-(2,4-dimethylanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate
PubChem CID18893675
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Name[2-(2,4-dimethylanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccccc2SC2CC(=O)N(C)C2=O)c(C)c1
InChIInChI=1S/C22H22N2O5S/c1-13-8-9-16(14(2)10-13)23-19(25)12-29-22(28)15-6-4-5-7-17(15)30-18-11-20(26)24(3)21(18)27/h4-10,18H,11-12H2,1-3H3,(H,23,25)
InChIKeyILCYIIYXJZXPIE-UHFFFAOYSA-N
XLogP2.95
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[2-(2-bromoanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate
CID 18893659
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate
CID 18893692
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate
CID 18893671
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate
CID 18893657
[2-(3,5-dichloroanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate
CID 18893673
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate
CID 18893699
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate
CID 18893694
2-hydroxy-5-[[2-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoyl]oxyacetyl]amino]benzoic acid
CID 18893723
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate
CID 8984093
[2-(4-methylanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate
CID 18893754
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 4856275
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate
CID 18893733

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate?
The IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate (CID 18893675) is [2-(2,4-dimethylanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate.
What is the SMILES notation for [2-(2,4-dimethylanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate?
The canonical SMILES for [2-(2,4-dimethylanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate is Cc1ccc(NC(=O)COC(=O)c2ccccc2SC2CC(=O)N(C)C2=O)c(C)c1.
What is the InChIKey of [2-(2,4-dimethylanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate?
The InChIKey is ILCYIIYXJZXPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-13-8-9-16(14(2)10-13)23-19(25)12-29-22(28)15-6-4-5-7-17(15)30-18-11-20(26)24(3)21(18)27/h4-10,18H,11-12H2,1-3H3,(H,23,25).
What are the key properties of [2-(2,4-dimethylanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate?
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate has a molecular weight of 426.49 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethylanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate is sourced from PubChem (CID 18893675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).