[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate

C19H20ClNO3S — CID 7352697

IUPAC[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(NC(=O)COC(=O)CSc2ccc(C)c(C)c2)c(Cl)c1
InChIInChI=1S/C19H20ClNO3S/c1-12-4-7-17(16(20)8-12)21-18(22)10-24-19(23)11-25-15-6-5-13(2)14(3)9-15/h4-9H,10-11H2,1-3H3,(H,21,22)
InChIKeyYZJKVXKNQIYDDY-UHFFFAOYSA-N
MW377.89 g/mol
LogP4.54
Rot. Bonds6

About [2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate

[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate (PubChem CID 7352697) has the molecular formula C19H20ClNO3S and a molecular weight of 377.89 g/mol. Its IUPAC name is [2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
PubChem CID7352697
Molecular FormulaC19H20ClNO3S
Molecular Weight377.89 g/mol
Exact Mass377.09
IUPAC Name[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(NC(=O)COC(=O)CSc2ccc(C)c(C)c2)c(Cl)c1
InChIInChI=1S/C19H20ClNO3S/c1-12-4-7-17(16(20)8-12)21-18(22)10-24-19(23)11-25-15-6-5-13(2)14(3)9-15/h4-9H,10-11H2,1-3H3,(H,21,22)
InChIKeyYZJKVXKNQIYDDY-UHFFFAOYSA-N
XLogP4.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.89
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
CID 7229656
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7352683
methyl 3-[[2-[2-(3,4-dimethylphenyl)sulfanylacetyl]oxyacetyl]amino]-4-methylbenzoate
CID 7352550
[2-(2-acetylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 2486754
[2-(2-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7352746
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 2486756
[2-(2,6-difluoroanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7352689
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 7829271
(2-amino-2-oxoethyl) 2-(3,4-dimethylphenyl)sulfanylacetate
CID 2486788
N-(2-chlorophenyl)-2-(3,4-dimethylphenyl)sulfanylacetamide
CID 2708525
2-(3,4-dimethylphenyl)sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide
CID 2708523
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 7354922

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate?
The IUPAC name of [2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate (CID 7352697) is [2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for [2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate?
The canonical SMILES for [2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate is Cc1ccc(NC(=O)COC(=O)CSc2ccc(C)c(C)c2)c(Cl)c1.
What is the InChIKey of [2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate?
The InChIKey is YZJKVXKNQIYDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO3S/c1-12-4-7-17(16(20)8-12)21-18(22)10-24-19(23)11-25-15-6-5-13(2)14(3)9-15/h4-9H,10-11H2,1-3H3,(H,21,22).
What are the key properties of [2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate?
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate has a molecular weight of 377.89 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 7352697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).