[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-methylsulfonylbenzoate

C21H24N2O6S — CID 55310625

IUPAC[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-methylsulfonylbenzoate
SMILESCc1cc(C)c(NC(=O)CNC(=O)COC(=O)c2ccc(S(C)(=O)=O)cc2)c(C)c1
InChIInChI=1S/C21H24N2O6S/c1-13-9-14(2)20(15(3)10-13)23-18(24)11-22-19(25)12-29-21(26)16-5-7-17(8-6-16)30(4,27)28/h5-10H,11-12H2,1-4H3,(H,22,25)(H,23,24)
InChIKeyVHVFTHLFGRWJGE-UHFFFAOYSA-N
MW432.50 g/mol
LogP1.93
Rot. Bonds7

About [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-methylsulfonylbenzoate

[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-methylsulfonylbenzoate (PubChem CID 55310625) has the molecular formula C21H24N2O6S and a molecular weight of 432.50 g/mol. Its IUPAC name is [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-methylsulfonylbenzoate
PubChem CID55310625
Molecular FormulaC21H24N2O6S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC Name[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-methylsulfonylbenzoate
SMILESCc1cc(C)c(NC(=O)CNC(=O)COC(=O)c2ccc(S(C)(=O)=O)cc2)c(C)c1
InChIInChI=1S/C21H24N2O6S/c1-13-9-14(2)20(15(3)10-13)23-18(24)11-22-19(25)12-29-21(26)16-5-7-17(8-6-16)30(4,27)28/h5-10H,11-12H2,1-4H3,(H,22,25)(H,23,24)
InChIKeyVHVFTHLFGRWJGE-UHFFFAOYSA-N
XLogP1.93
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-methylsulfonylbenzoate with MolForge

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Related Compounds

[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-methylbenzoate
CID 7695929
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-chlorobenzoate
CID 7483934
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-formylbenzoate
CID 7669047
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-phenylbenzoate
CID 42980133
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-phenylmethoxybenzoate
CID 42980224
2-(4-methylsulfonylphenoxy)-N-(2,4,6-trimethylphenyl)acetamide
CID 51174673
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-(furan-2-carbonylamino)benzoate
CID 27764342
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(dimethylamino)benzoate
CID 8534561
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-butylbenzoate
CID 43018163
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 2-hydroxy-5-methylbenzoate
CID 40933179
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-ethylbenzoate
CID 7364828
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-methylsulfonylbenzoate
CID 2674531

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-methylsulfonylbenzoate?
The IUPAC name of [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-methylsulfonylbenzoate (CID 55310625) is [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-methylsulfonylbenzoate.
What is the SMILES notation for [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-methylsulfonylbenzoate?
The canonical SMILES for [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-methylsulfonylbenzoate is Cc1cc(C)c(NC(=O)CNC(=O)COC(=O)c2ccc(S(C)(=O)=O)cc2)c(C)c1.
What is the InChIKey of [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-methylsulfonylbenzoate?
The InChIKey is VHVFTHLFGRWJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6S/c1-13-9-14(2)20(15(3)10-13)23-18(24)11-22-19(25)12-29-21(26)16-5-7-17(8-6-16)30(4,27)28/h5-10H,11-12H2,1-4H3,(H,22,25)(H,23,24).
What are the key properties of [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-methylsulfonylbenzoate?
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-methylsulfonylbenzoate has a molecular weight of 432.50 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-methylsulfonylbenzoate is sourced from PubChem (CID 55310625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).