[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate

C21H26N2O5S — CID 7169781

IUPAC[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)Nc2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C21H26N2O5S/c1-14-6-8-18(9-7-14)29(26,27)23(5)12-20(25)28-13-19(24)22-21-16(3)10-15(2)11-17(21)4/h6-11H,12-13H2,1-5H3,(H,22,24)
InChIKeyRXPGHCKLRHCNDS-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.72
Rot. Bonds7

About [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate

[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate (PubChem CID 7169781) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
PubChem CID7169781
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)Nc2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C21H26N2O5S/c1-14-6-8-18(9-7-14)29(26,27)23(5)12-20(25)28-13-19(24)22-21-16(3)10-15(2)11-17(21)4/h6-11H,12-13H2,1-5H3,(H,22,24)
InChIKeyRXPGHCKLRHCNDS-UHFFFAOYSA-N
XLogP2.72
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate with MolForge

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Related Compounds

[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 7169612
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 40782377
methyl 4-[[2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]amino]benzoate
CID 40782403
2-[[4-(2-methoxyethoxy)phenyl]sulfonyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 35393691
2-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]-methylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 38920307
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 7169731
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7570278
ethyl 2-[[2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4543347
N-(2-chloro-4,6-dimethylphenyl)-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide
CID 26034267
[2-(4-fluorophenyl)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 3409640
[2-(4-methylphenyl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
CID 2339654
N-(2-hydrazinyl-2-oxoethyl)-N,4-dimethylbenzenesulfonamide
CID 2302661

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate (CID 7169781) is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)Nc2c(C)cc(C)cc2C)cc1.
What is the InChIKey of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is RXPGHCKLRHCNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-14-6-8-18(9-7-14)29(26,27)23(5)12-20(25)28-13-19(24)22-21-16(3)10-15(2)11-17(21)4/h6-11H,12-13H2,1-5H3,(H,22,24).
What are the key properties of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate?
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate has a molecular weight of 418.52 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 7169781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).