[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate

C21H22ClNO4S — CID 7684407

IUPAC[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
SMILESCc1ccc(C)c(C(=O)[C@@H](C)OC(=O)CSCC(=O)Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C21H22ClNO4S/c1-13-4-5-14(2)18(10-13)21(26)15(3)27-20(25)12-28-11-19(24)23-17-8-6-16(22)7-9-17/h4-10,15H,11-12H2,1-3H3,(H,23,24)/t15-/m1/s1
InChIKeyUNFPLRWLHQQPDM-OAHLLOKOSA-N
MW419.93 g/mol
LogP4.44
Rot. Bonds8

About [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate

[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate (PubChem CID 7684407) has the molecular formula C21H22ClNO4S and a molecular weight of 419.93 g/mol. Its IUPAC name is [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Name[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
PubChem CID7684407
Molecular FormulaC21H22ClNO4S
Molecular Weight419.93 g/mol
Exact Mass419.10
IUPAC Name[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
SMILESCc1ccc(C)c(C(=O)[C@@H](C)OC(=O)CSCC(=O)Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C21H22ClNO4S/c1-13-4-5-14(2)18(10-13)21(26)15(3)27-20(25)12-28-11-19(24)23-17-8-6-16(22)7-9-17/h4-10,15H,11-12H2,1-3H3,(H,23,24)/t15-/m1/s1
InChIKeyUNFPLRWLHQQPDM-OAHLLOKOSA-N
XLogP4.44
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate with MolForge

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Related Compounds

[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
CID 8603313
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate
CID 7812214
[(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate
CID 8576420
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate
CID 7684289
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate
CID 7813293
[(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
CID 7429411
[2-(4-chloroanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7889811
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
CID 7429400
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate
CID 7684228
ethyl 2-[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]sulfanylacetate
CID 18277337
propan-2-yl 4-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate
CID 7732145
[2-(2-methylpropylamino)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
CID 2502080

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate?
The IUPAC name of [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate (CID 7684407) is [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate?
The canonical SMILES for [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate is Cc1ccc(C)c(C(=O)[C@@H](C)OC(=O)CSCC(=O)Nc2ccc(Cl)cc2)c1.
What is the InChIKey of [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate?
The InChIKey is UNFPLRWLHQQPDM-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H22ClNO4S/c1-13-4-5-14(2)18(10-13)21(26)15(3)27-20(25)12-28-11-19(24)23-17-8-6-16(22)7-9-17/h4-10,15H,11-12H2,1-3H3,(H,23,24)/t15-/m1/s1.
What are the key properties of [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate?
[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate has a molecular weight of 419.93 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 7684407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).