ethyl 3-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfonylacetyl]amino]benzoate

C20H22N2O6S — CID 7732178

IUPACethyl 3-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfonylacetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CS(=O)(=O)CC(=O)Nc2cccc(C)c2)c1
InChIInChI=1S/C20H22N2O6S/c1-3-28-20(25)15-7-5-9-17(11-15)22-19(24)13-29(26,27)12-18(23)21-16-8-4-6-14(2)10-16/h4-11H,3,12-13H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyXRKAFWDMQFNCOJ-UHFFFAOYSA-N
MW418.47 g/mol
LogP2.16
Rot. Bonds8

About ethyl 3-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfonylacetyl]amino]benzoate

ethyl 3-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfonylacetyl]amino]benzoate (PubChem CID 7732178) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is ethyl 3-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfonylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfonylacetyl]amino]benzoate
PubChem CID7732178
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Nameethyl 3-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfonylacetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CS(=O)(=O)CC(=O)Nc2cccc(C)c2)c1
InChIInChI=1S/C20H22N2O6S/c1-3-28-20(25)15-7-5-9-17(11-15)22-19(24)13-29(26,27)12-18(23)21-16-8-4-6-14(2)10-16/h4-11H,3,12-13H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyXRKAFWDMQFNCOJ-UHFFFAOYSA-N
XLogP2.16
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-aminoethyl)-2-[2-(3-methylanilino)-2-oxoethyl]sulfonylacetamide
CID 39162194
ethyl 3-(3-oxobutanoylamino)benzoate
CID 18072873
ethyl 3-acetamidobenzoate
CID 700589
ethyl 3-[[2-(2,5-dimethylphenyl)acetyl]amino]benzoate
CID 38005419
ethyl 3-(4-hydroxybutanoylamino)benzoate
CID 79192155
ethyl 3-[[2-(dimethylamino)acetyl]amino]benzoate;hydrochloride
CID 70000675
ethyl 3-[(3,5-dimethylbenzoyl)amino]benzoate
CID 17066429
ethyl 3-(4-aminobutanoylamino)benzoate;hydrochloride
CID 119272979
[2-(3-methylanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628228
ethyl 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]benzoate
CID 9228238
N-(3-methylphenyl)-2-prop-2-ynylsulfonylacetamide
CID 82368875
ethyl 3-[[2-(cyclopropylamino)acetyl]amino]benzoate
CID 61260799

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfonylacetyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfonylacetyl]amino]benzoate (CID 7732178) is ethyl 3-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfonylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfonylacetyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfonylacetyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)CS(=O)(=O)CC(=O)Nc2cccc(C)c2)c1.
What is the InChIKey of ethyl 3-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfonylacetyl]amino]benzoate?
The InChIKey is XRKAFWDMQFNCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-3-28-20(25)15-7-5-9-17(11-15)22-19(24)13-29(26,27)12-18(23)21-16-8-4-6-14(2)10-16/h4-11H,3,12-13H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of ethyl 3-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfonylacetyl]amino]benzoate?
ethyl 3-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfonylacetyl]amino]benzoate has a molecular weight of 418.47 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfonylacetyl]amino]benzoate is sourced from PubChem (CID 7732178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).