[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate

C19H19ClN2O4S — CID 27066501

IUPAC[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
SMILESCc1cc(C)c(NC(=O)COC(=O)c2ccccc2SCC(N)=O)c(Cl)c1
InChIInChI=1S/C19H19ClN2O4S/c1-11-7-12(2)18(14(20)8-11)22-17(24)9-26-19(25)13-5-3-4-6-15(13)27-10-16(21)23/h3-8H,9-10H2,1-2H3,(H2,21,23)(H,22,24)
InChIKeyVEBIRSRDLMWREP-UHFFFAOYSA-N
MW406.89 g/mol
LogP3.33
Rot. Bonds7

About [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate

[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate (PubChem CID 27066501) has the molecular formula C19H19ClN2O4S and a molecular weight of 406.89 g/mol. Its IUPAC name is [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate.

Molecular Properties

Compound Name[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
PubChem CID27066501
Molecular FormulaC19H19ClN2O4S
Molecular Weight406.89 g/mol
Exact Mass406.08
IUPAC Name[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
SMILESCc1cc(C)c(NC(=O)COC(=O)c2ccccc2SCC(N)=O)c(Cl)c1
InChIInChI=1S/C19H19ClN2O4S/c1-11-7-12(2)18(14(20)8-11)22-17(24)9-26-19(25)13-5-3-4-6-15(13)27-10-16(21)23/h3-8H,9-10H2,1-2H3,(H2,21,23)(H,22,24)
InChIKeyVEBIRSRDLMWREP-UHFFFAOYSA-N
XLogP3.33
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11908270
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2,5-dichlorobenzoate
CID 7723024
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 27065875
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 8786024
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
CID 7468120
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7508924
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 2364961
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 27066088
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 7763930
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 27065853
methyl 2-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethoxy]benzoate
CID 7764012
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2-methylbenzoate
CID 7718015

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
The IUPAC name of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate (CID 27066501) is [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate.
What is the SMILES notation for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
The canonical SMILES for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate is Cc1cc(C)c(NC(=O)COC(=O)c2ccccc2SCC(N)=O)c(Cl)c1.
What is the InChIKey of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
The InChIKey is VEBIRSRDLMWREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O4S/c1-11-7-12(2)18(14(20)8-11)22-17(24)9-26-19(25)13-5-3-4-6-15(13)27-10-16(21)23/h3-8H,9-10H2,1-2H3,(H2,21,23)(H,22,24).
What are the key properties of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate has a molecular weight of 406.89 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate is sourced from PubChem (CID 27066501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).