[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate

C20H22N2O6S — CID 7744614

IUPAC[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate
SMILESCc1ccc(NC(=O)CN(C)C(=O)COC(=O)c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C20H22N2O6S/c1-14-4-8-16(9-5-14)21-18(23)12-22(2)19(24)13-28-20(25)15-6-10-17(11-7-15)29(3,26)27/h4-11H,12-13H2,1-3H3,(H,21,23)
InChIKeyRWEAHKGSCVXKLA-UHFFFAOYSA-N
MW418.47 g/mol
LogP1.65
Rot. Bonds7

About [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate

[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate (PubChem CID 7744614) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate
PubChem CID7744614
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Name[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate
SMILESCc1ccc(NC(=O)CN(C)C(=O)COC(=O)c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C20H22N2O6S/c1-14-4-8-16(9-5-14)21-18(23)12-22(2)19(24)13-28-20(25)15-6-10-17(11-7-15)29(3,26)27/h4-11H,12-13H2,1-3H3,(H,21,23)
InChIKeyRWEAHKGSCVXKLA-UHFFFAOYSA-N
XLogP1.65
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-phenylbenzoate
CID 2520530
[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 16514566
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 7752504
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8553367
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 2571968
ethyl 4-[[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]amino]benzoate
CID 24614987
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 16517674
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 7749435
ethyl 4-[[2-[ethyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate
CID 4675849
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 8021525
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-methylbenzoate
CID 7972255
[2-(4-methoxyanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670499

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate?
The IUPAC name of [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate (CID 7744614) is [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate.
What is the SMILES notation for [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate?
The canonical SMILES for [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate is Cc1ccc(NC(=O)CN(C)C(=O)COC(=O)c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate?
The InChIKey is RWEAHKGSCVXKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-14-4-8-16(9-5-14)21-18(23)12-22(2)19(24)13-28-20(25)15-6-10-17(11-7-15)29(3,26)27/h4-11H,12-13H2,1-3H3,(H,21,23).
What are the key properties of [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate?
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate has a molecular weight of 418.47 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate is sourced from PubChem (CID 7744614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).