[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-ethylsulfinylbenzoate

C19H20ClNO5S — CID 7801501

IUPAC[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-ethylsulfinylbenzoate
SMILESCCS(=O)c1ccccc1C(=O)OCC(=O)Nc1cc(C)c(Cl)cc1OC
InChIInChI=1S/C19H20ClNO5S/c1-4-27(24)17-8-6-5-7-13(17)19(23)26-11-18(22)21-15-9-12(2)14(20)10-16(15)25-3/h5-10H,4,11H2,1-3H3,(H,21,22)
InChIKeyBHXAMCCTRZYAIN-UHFFFAOYSA-N
MW409.89 g/mol
LogP3.58
Rot. Bonds7

About [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-ethylsulfinylbenzoate

[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-ethylsulfinylbenzoate (PubChem CID 7801501) has the molecular formula C19H20ClNO5S and a molecular weight of 409.89 g/mol. Its IUPAC name is [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-ethylsulfinylbenzoate.

Molecular Properties

Compound Name[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-ethylsulfinylbenzoate
PubChem CID7801501
Molecular FormulaC19H20ClNO5S
Molecular Weight409.89 g/mol
Exact Mass409.08
IUPAC Name[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-ethylsulfinylbenzoate
SMILESCCS(=O)c1ccccc1C(=O)OCC(=O)Nc1cc(C)c(Cl)cc1OC
InChIInChI=1S/C19H20ClNO5S/c1-4-27(24)17-8-6-5-7-13(17)19(23)26-11-18(22)21-15-9-12(2)14(20)10-16(15)25-3/h5-10H,4,11H2,1-3H3,(H,21,22)
InChIKeyBHXAMCCTRZYAIN-UHFFFAOYSA-N
XLogP3.58
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.89
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-ethylsulfinylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916269
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11908270
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-nitrobenzoate
CID 2619519
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[(R)-ethylsulfinyl]benzoate
CID 11916249
[2-(2-ethoxyanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11908108
[2-(2-bromoanilino)-2-oxoethyl] 2-ethylsulfinylbenzoate
CID 7801556
[2-(3-chloroanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916172
[2-(4-methoxyanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916212
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 7854133
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 35777195
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 7811497
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] quinoline-2-carboxylate
CID 7891604

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-ethylsulfinylbenzoate?
The IUPAC name of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-ethylsulfinylbenzoate (CID 7801501) is [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-ethylsulfinylbenzoate.
What is the SMILES notation for [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-ethylsulfinylbenzoate?
The canonical SMILES for [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-ethylsulfinylbenzoate is CCS(=O)c1ccccc1C(=O)OCC(=O)Nc1cc(C)c(Cl)cc1OC.
What is the InChIKey of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-ethylsulfinylbenzoate?
The InChIKey is BHXAMCCTRZYAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO5S/c1-4-27(24)17-8-6-5-7-13(17)19(23)26-11-18(22)21-15-9-12(2)14(20)10-16(15)25-3/h5-10H,4,11H2,1-3H3,(H,21,22).
What are the key properties of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-ethylsulfinylbenzoate?
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-ethylsulfinylbenzoate has a molecular weight of 409.89 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-ethylsulfinylbenzoate is sourced from PubChem (CID 7801501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).