[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)sulfanylacetate

C20H22ClNO4S — CID 8943929

IUPAC[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)sulfanylacetate
SMILESCCOc1ccc(SCC(=O)O[C@H](C)C(=O)Nc2cc(Cl)ccc2C)cc1
InChIInChI=1S/C20H22ClNO4S/c1-4-25-16-7-9-17(10-8-16)27-12-19(23)26-14(3)20(24)22-18-11-15(21)6-5-13(18)2/h5-11,14H,4,12H2,1-3H3,(H,22,24)/t14-/m1/s1
InChIKeyKTTRIXDVKQGXOJ-CQSZACIVSA-N
MW407.92 g/mol
LogP4.71
Rot. Bonds8

About [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)sulfanylacetate

[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)sulfanylacetate (PubChem CID 8943929) has the molecular formula C20H22ClNO4S and a molecular weight of 407.92 g/mol. Its IUPAC name is [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)sulfanylacetate.

Molecular Properties

Compound Name[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)sulfanylacetate
PubChem CID8943929
Molecular FormulaC20H22ClNO4S
Molecular Weight407.92 g/mol
Exact Mass407.10
IUPAC Name[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)sulfanylacetate
SMILESCCOc1ccc(SCC(=O)O[C@H](C)C(=O)Nc2cc(Cl)ccc2C)cc1
InChIInChI=1S/C20H22ClNO4S/c1-4-25-16-7-9-17(10-8-16)27-12-19(23)26-14(3)20(24)22-18-11-15(21)6-5-13(18)2/h5-11,14H,4,12H2,1-3H3,(H,22,24)/t14-/m1/s1
InChIKeyKTTRIXDVKQGXOJ-CQSZACIVSA-N
XLogP4.71
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.92
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8999028
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)sulfanylacetate
CID 8943860
[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8740210
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenoxy)acetate
CID 42969587
N-(4-chloro-2-methylphenyl)-2-(4-ethoxyphenoxy)propanamide
CID 53267118
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylmethylsulfanyl)acetate
CID 8945638
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8999011
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium
CID 9494909
(2R)-N-(5-chloro-2-methylphenyl)-2-[(4-ethoxyphenyl)methyl-methylamino]propanamide
CID 9494910
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7352635
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)acetate
CID 9063158
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(4-ethoxyphenyl)sulfanylacetate
CID 8944054

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)sulfanylacetate?
The IUPAC name of [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)sulfanylacetate (CID 8943929) is [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)sulfanylacetate.
What is the SMILES notation for [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)sulfanylacetate?
The canonical SMILES for [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)sulfanylacetate is CCOc1ccc(SCC(=O)O[C@H](C)C(=O)Nc2cc(Cl)ccc2C)cc1.
What is the InChIKey of [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)sulfanylacetate?
The InChIKey is KTTRIXDVKQGXOJ-CQSZACIVSA-N. The full InChI is InChI=1S/C20H22ClNO4S/c1-4-25-16-7-9-17(10-8-16)27-12-19(23)26-14(3)20(24)22-18-11-15(21)6-5-13(18)2/h5-11,14H,4,12H2,1-3H3,(H,22,24)/t14-/m1/s1.
What are the key properties of [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)sulfanylacetate?
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)sulfanylacetate has a molecular weight of 407.92 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)sulfanylacetate is sourced from PubChem (CID 8943929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).