(2-anilino-2-oxoethyl) 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate

C24H22N2O4S — CID 42106297

IUPAC(2-anilino-2-oxoethyl) 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
SMILESCc1ccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C24H22N2O4S/c1-17-11-13-19(14-12-17)26-23(28)16-31-21-10-6-5-9-20(21)24(29)30-15-22(27)25-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3,(H,25,27)(H,26,28)
InChIKeySRGGQZANACTAQQ-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.52
Rot. Bonds8

About (2-anilino-2-oxoethyl) 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate

(2-anilino-2-oxoethyl) 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 42106297) has the molecular formula C24H22N2O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is (2-anilino-2-oxoethyl) 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name(2-anilino-2-oxoethyl) 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
PubChem CID42106297
Molecular FormulaC24H22N2O4S
Molecular Weight434.52 g/mol
Exact Mass434.13
IUPAC Name(2-anilino-2-oxoethyl) 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
SMILESCc1ccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C24H22N2O4S/c1-17-11-13-19(14-12-17)26-23(28)16-31-21-10-6-5-9-20(21)24(29)30-15-22(27)25-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3,(H,25,27)(H,26,28)
InChIKeySRGGQZANACTAQQ-UHFFFAOYSA-N
XLogP4.52
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 27968156
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 24530255
(3,3-dimethyl-2-oxobutyl) 2-(2-anilino-2-oxoethyl)sulfanylbenzoate
CID 17497401
ethyl 4-[2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoyl]oxyacetyl]piperazine-1-carboxylate
CID 42984173
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 42114273
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 42106291
[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 51673323
[2-(3-fluoroanilino)-2-oxoethyl] 2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 29142837
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 42898915
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 42114247
[2-(2,6-diethylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 42114351
1-cyanoethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 18276517

Frequently Asked Questions

What is the IUPAC name of (2-anilino-2-oxoethyl) 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of (2-anilino-2-oxoethyl) 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate (CID 42106297) is (2-anilino-2-oxoethyl) 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for (2-anilino-2-oxoethyl) 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for (2-anilino-2-oxoethyl) 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate is Cc1ccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)Nc2ccccc2)cc1.
What is the InChIKey of (2-anilino-2-oxoethyl) 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is SRGGQZANACTAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4S/c1-17-11-13-19(14-12-17)26-23(28)16-31-21-10-6-5-9-20(21)24(29)30-15-22(27)25-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3,(H,25,27)(H,26,28).
What are the key properties of (2-anilino-2-oxoethyl) 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate?
(2-anilino-2-oxoethyl) 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 434.52 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-2-oxoethyl) 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 42106297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).