[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate

C20H21ClN2O4S — CID 7821284

IUPAC[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate
SMILESC[C@@H](Sc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C20H21ClN2O4S/c1-13(28-17-10-6-15(21)7-11-17)20(26)27-12-18(24)22-16-8-4-14(5-9-16)19(25)23(2)3/h4-11,13H,12H2,1-3H3,(H,22,24)/t13-/m1/s1
InChIKeyLHGXOTZSAXZDGH-CYBMUJFWSA-N
MW420.92 g/mol
LogP3.70
Rot. Bonds7

About [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate

[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate (PubChem CID 7821284) has the molecular formula C20H21ClN2O4S and a molecular weight of 420.92 g/mol. Its IUPAC name is [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate
PubChem CID7821284
Molecular FormulaC20H21ClN2O4S
Molecular Weight420.92 g/mol
Exact Mass420.09
IUPAC Name[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate
SMILESC[C@@H](Sc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C20H21ClN2O4S/c1-13(28-17-10-6-15(21)7-11-17)20(26)27-12-18(24)22-16-8-4-14(5-9-16)19(25)23(2)3/h4-11,13H,12H2,1-3H3,(H,22,24)/t13-/m1/s1
InChIKeyLHGXOTZSAXZDGH-CYBMUJFWSA-N
XLogP3.70
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate with MolForge

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Related Compounds

[2-(4-acetylanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate
CID 7821261
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate
CID 7821142
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133428
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133427
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-methylpropanoate
CID 7782647
[2-(2-methylanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate
CID 7821134
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate
CID 7821141
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806440
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806441
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7509050
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (2S)-2-(4-chlorophenoxy)propanoate
CID 8867019
4-[[2-(2-aminoethoxy)acetyl]amino]-N,N-dimethylbenzamide
CID 79474171

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate?
The IUPAC name of [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate (CID 7821284) is [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate.
What is the SMILES notation for [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate?
The canonical SMILES for [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate is C[C@@H](Sc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ccc(C(=O)N(C)C)cc1.
What is the InChIKey of [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate?
The InChIKey is LHGXOTZSAXZDGH-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H21ClN2O4S/c1-13(28-17-10-6-15(21)7-11-17)20(26)27-12-18(24)22-16-8-4-14(5-9-16)19(25)23(2)3/h4-11,13H,12H2,1-3H3,(H,22,24)/t13-/m1/s1.
What are the key properties of [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate?
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate has a molecular weight of 420.92 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate is sourced from PubChem (CID 7821284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).