[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate

C20H22ClNO3S — CID 55417139

IUPAC[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate
SMILESCc1cccc(C)c1NC(=O)C(C)OC(=O)CCSc1ccccc1Cl
InChIInChI=1S/C20H22ClNO3S/c1-13-7-6-8-14(2)19(13)22-20(24)15(3)25-18(23)11-12-26-17-10-5-4-9-16(17)21/h4-10,15H,11-12H2,1-3H3,(H,22,24)
InChIKeyLPCXFXNJOXJRKJ-UHFFFAOYSA-N
MW391.92 g/mol
LogP5.01
Rot. Bonds7

About [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate

[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate (PubChem CID 55417139) has the molecular formula C20H22ClNO3S and a molecular weight of 391.92 g/mol. Its IUPAC name is [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate
PubChem CID55417139
Molecular FormulaC20H22ClNO3S
Molecular Weight391.92 g/mol
Exact Mass391.10
IUPAC Name[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate
SMILESCc1cccc(C)c1NC(=O)C(C)OC(=O)CCSc1ccccc1Cl
InChIInChI=1S/C20H22ClNO3S/c1-13-7-6-8-14(2)19(13)22-20(24)15(3)25-18(23)11-12-26-17-10-5-4-9-16(17)21/h4-10,15H,11-12H2,1-3H3,(H,22,24)
InChIKeyLPCXFXNJOXJRKJ-UHFFFAOYSA-N
XLogP5.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.92
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate
CID 42973453
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate
CID 5049281
[(2R)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 8977409
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 8977161
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate
CID 8958308
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(2-methylphenyl)sulfanylacetate
CID 7229618
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(2,6-dimethylphenoxy)acetate
CID 8953558
methyl 4-(2-chlorophenyl)sulfanylbutanoate
CID 43378296
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
CID 7843476
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)sulfanylacetate
CID 29352832
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8999030
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(thiophen-2-ylmethylsulfanyl)acetate
CID 8945648

Frequently Asked Questions

What is the IUPAC name of [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate?
The IUPAC name of [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate (CID 55417139) is [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate.
What is the SMILES notation for [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate?
The canonical SMILES for [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate is Cc1cccc(C)c1NC(=O)C(C)OC(=O)CCSc1ccccc1Cl.
What is the InChIKey of [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate?
The InChIKey is LPCXFXNJOXJRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO3S/c1-13-7-6-8-14(2)19(13)22-20(24)15(3)25-18(23)11-12-26-17-10-5-4-9-16(17)21/h4-10,15H,11-12H2,1-3H3,(H,22,24).
What are the key properties of [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate?
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate has a molecular weight of 391.92 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate is sourced from PubChem (CID 55417139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).