[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate

C22H25NO5S — CID 24530255

IUPAC[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
SMILESCc1ccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H25NO5S/c1-15-9-11-16(12-10-15)23-19(24)14-29-18-8-6-5-7-17(18)21(26)27-13-20(25)28-22(2,3)4/h5-12H,13-14H2,1-4H3,(H,23,24)
InChIKeyFXNQPWRWEHTJNR-UHFFFAOYSA-N
MW415.51 g/mol
LogP4.22
Rot. Bonds7

About [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate

[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 24530255) has the molecular formula C22H25NO5S and a molecular weight of 415.51 g/mol. Its IUPAC name is [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
PubChem CID24530255
Molecular FormulaC22H25NO5S
Molecular Weight415.51 g/mol
Exact Mass415.15
IUPAC Name[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
SMILESCc1ccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H25NO5S/c1-15-9-11-16(12-10-15)23-19(24)14-29-18-8-6-5-7-17(18)21(26)27-13-20(25)28-22(2,3)4/h5-12H,13-14H2,1-4H3,(H,23,24)
InChIKeyFXNQPWRWEHTJNR-UHFFFAOYSA-N
XLogP4.22
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate with MolForge

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Related Compounds

(2-anilino-2-oxoethyl) 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 42106297
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 27968156
(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-(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
1-cyanoethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 18276517
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 55371166
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 42898915
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 42114273
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 42114247
[(2R)-1-oxo-1-(propylamino)propan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 8555374

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate (CID 24530255) is [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate is Cc1ccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)OC(C)(C)C)cc1.
What is the InChIKey of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is FXNQPWRWEHTJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5S/c1-15-9-11-16(12-10-15)23-19(24)14-29-18-8-6-5-7-17(18)21(26)27-13-20(25)28-22(2,3)4/h5-12H,13-14H2,1-4H3,(H,23,24).
What are the key properties of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate?
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 415.51 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 24530255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).