[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate

C21H22Cl2N2O4S — CID 3671251

IUPAC[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1cc(Cl)ccc1C
InChIInChI=1S/C21H22Cl2N2O4S/c1-13-3-6-16(23)11-18(13)24-19(26)12-29-21(28)17(9-10-30-2)25-20(27)14-4-7-15(22)8-5-14/h3-8,11,17H,9-10,12H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyJIBYYBFDPOWLPJ-UHFFFAOYSA-N
MW469.39 g/mol
LogP4.34
Rot. Bonds9

About [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate

[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 3671251) has the molecular formula C21H22Cl2N2O4S and a molecular weight of 469.39 g/mol. Its IUPAC name is [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID3671251
Molecular FormulaC21H22Cl2N2O4S
Molecular Weight469.39 g/mol
Exact Mass468.07
IUPAC Name[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1cc(Cl)ccc1C
InChIInChI=1S/C21H22Cl2N2O4S/c1-13-3-6-16(23)11-18(13)24-19(26)12-29-21(28)17(9-10-30-2)25-20(27)14-4-7-15(22)8-5-14/h3-8,11,17H,9-10,12H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyJIBYYBFDPOWLPJ-UHFFFAOYSA-N
XLogP4.34
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.39
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,5-dimethylanilino)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 7191259
[2-(methylamino)-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7939761
(2-amino-2-oxoethyl) (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7939780
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 2097452
[2-(4-cyanoanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 3543460
[2-(3,4-dimethylanilino)-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 7191225
[2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 2098198
[2-(methylamino)-2-oxoethyl] (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982774
(2-oxo-2-pyrrolidin-1-ylethyl) (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7906627
benzyl (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7906609
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 41114917
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 98384594

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate (CID 3671251) is [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate is CSCCC(NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1cc(Cl)ccc1C.
What is the InChIKey of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is JIBYYBFDPOWLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2O4S/c1-13-3-6-16(23)11-18(13)24-19(26)12-29-21(28)17(9-10-30-2)25-20(27)14-4-7-15(22)8-5-14/h3-8,11,17H,9-10,12H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 469.39 g/mol, XLogP of 4.34, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 3671251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).