[1-(2-methylanilino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate

C21H24N2O4S — CID 25162012

IUPAC[1-(2-methylanilino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate
SMILESCc1ccc(NC(=O)CSCC(=O)OC(C)C(=O)Nc2ccccc2C)cc1
InChIInChI=1S/C21H24N2O4S/c1-14-8-10-17(11-9-14)22-19(24)12-28-13-20(25)27-16(3)21(26)23-18-7-5-4-6-15(18)2/h4-11,16H,12-13H2,1-3H3,(H,22,24)(H,23,26)
InChIKeyNNFQPUHJRFPUHC-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.55
Rot. Bonds8

About [1-(2-methylanilino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate

[1-(2-methylanilino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate (PubChem CID 25162012) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is [1-(2-methylanilino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Name[1-(2-methylanilino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate
PubChem CID25162012
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name[1-(2-methylanilino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate
SMILESCc1ccc(NC(=O)CSCC(=O)OC(C)C(=O)Nc2ccccc2C)cc1
InChIInChI=1S/C21H24N2O4S/c1-14-8-10-17(11-9-14)22-19(24)12-28-13-20(25)27-16(3)21(26)23-18-7-5-4-6-15(18)2/h4-11,16H,12-13H2,1-3H3,(H,22,24)(H,23,26)
InChIKeyNNFQPUHJRFPUHC-UHFFFAOYSA-N
XLogP3.55
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-Methylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2433040
[2-Oxo-2-(2-phenylanilino)ethyl] 2-methoxyacetate
CID 2437429
2,2'-oxybis[N-(4-methylphenyl)acetamide]
CID 3391212
2,2'-thiobis[N-(2-methylphenyl)acetamide]
CID 2088601
[2-(4-Methylanilino)-2-oxoethyl] 2-(morpholine-4-carbothioylsulfanyl)acetate
CID 2535981
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 16518927
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate
CID 24981565
[1-Oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetate
CID 24982863
[1-(4-Methylanilino)-1-oxopropan-2-yl] 2-phenylsulfanylacetate
CID 4385553
[2-(2-Ethyl-6-methylanilino)-2-oxoethyl] 2-benzylsulfanylacetate
CID 8902785
[2-(4-Methylanilino)-2-oxoethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 2537874
[2-(2,3-Dimethylanilino)-2-oxoethyl] 2-phenylsulfanylacetate
CID 2616578

Frequently Asked Questions

What is the IUPAC name of [1-(2-methylanilino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate?
The IUPAC name of [1-(2-methylanilino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate (CID 25162012) is [1-(2-methylanilino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for [1-(2-methylanilino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate?
The canonical SMILES for [1-(2-methylanilino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate is Cc1ccc(NC(=O)CSCC(=O)OC(C)C(=O)Nc2ccccc2C)cc1.
What is the InChIKey of [1-(2-methylanilino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate?
The InChIKey is NNFQPUHJRFPUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-14-8-10-17(11-9-14)22-19(24)12-28-13-20(25)27-16(3)21(26)23-18-7-5-4-6-15(18)2/h4-11,16H,12-13H2,1-3H3,(H,22,24)(H,23,26).
What are the key properties of [1-(2-methylanilino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate?
[1-(2-methylanilino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate has a molecular weight of 400.50 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylanilino)-1-oxopropan-2-yl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 25162012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).