methyl 4-[[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]-methylsulfonylamino]benzoate

C20H23N3O6S — CID 56539827

IUPACmethyl 4-[[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]-methylsulfonylamino]benzoate
SMILESCCNC(=O)c1cccc(NC(=O)CN(c2ccc(C(=O)OC)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C20H23N3O6S/c1-4-21-19(25)15-6-5-7-16(12-15)22-18(24)13-23(30(3,27)28)17-10-8-14(9-11-17)20(26)29-2/h5-12H,4,13H2,1-3H3,(H,21,25)(H,22,24)
InChIKeyNDWBLLKXLCAQNW-UHFFFAOYSA-N
MW433.49 g/mol
LogP1.63
Rot. Bonds8

About methyl 4-[[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]-methylsulfonylamino]benzoate

methyl 4-[[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]-methylsulfonylamino]benzoate (PubChem CID 56539827) has the molecular formula C20H23N3O6S and a molecular weight of 433.49 g/mol. Its IUPAC name is methyl 4-[[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]-methylsulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]-methylsulfonylamino]benzoate
PubChem CID56539827
Molecular FormulaC20H23N3O6S
Molecular Weight433.49 g/mol
Exact Mass433.13
IUPAC Namemethyl 4-[[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]-methylsulfonylamino]benzoate
SMILESCCNC(=O)c1cccc(NC(=O)CN(c2ccc(C(=O)OC)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C20H23N3O6S/c1-4-21-19(25)15-6-5-7-16(12-15)22-18(24)13-23(30(3,27)28)17-10-8-14(9-11-17)20(26)29-2/h5-12H,4,13H2,1-3H3,(H,21,25)(H,22,24)
InChIKeyNDWBLLKXLCAQNW-UHFFFAOYSA-N
XLogP1.63
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]-methylsulfonylamino]benzoate with MolForge

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Related Compounds

methyl 4-[[2-(3-methylanilino)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113156049
methyl 4-[[2-(3-fluoroanilino)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113156070
methyl 3-[[2-[4-(dimethylsulfamoyl)-N-methylsulfonylanilino]acetyl]amino]benzoate
CID 30272715
methyl 4-[[3-(ethylcarbamoyl)phenyl]carbamoyl]benzoate
CID 17230817
methyl 3-[[2-(3-ethoxy-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 30272698
methyl 4-[[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl]-methylsulfonylamino]benzoate
CID 56539828
methyl 4-[[2-(4-bromoanilino)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 56539381
4-[[2-(3-bromoanilino)-2-oxoethyl]-methylsulfonylamino]-N,N-dimethylbenzamide
CID 30259268
methyl 4-[methylsulfonyl-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl]amino]benzoate
CID 56539474
methyl 4-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 113153933
methyl 4-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 113153979
methyl 3-[4-(4-methoxy-N-methylsulfonylanilino)butanoylamino]benzoate
CID 53286925

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]-methylsulfonylamino]benzoate?
The IUPAC name of methyl 4-[[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]-methylsulfonylamino]benzoate (CID 56539827) is methyl 4-[[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]-methylsulfonylamino]benzoate.
What is the SMILES notation for methyl 4-[[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]-methylsulfonylamino]benzoate?
The canonical SMILES for methyl 4-[[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]-methylsulfonylamino]benzoate is CCNC(=O)c1cccc(NC(=O)CN(c2ccc(C(=O)OC)cc2)S(C)(=O)=O)c1.
What is the InChIKey of methyl 4-[[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]-methylsulfonylamino]benzoate?
The InChIKey is NDWBLLKXLCAQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O6S/c1-4-21-19(25)15-6-5-7-16(12-15)22-18(24)13-23(30(3,27)28)17-10-8-14(9-11-17)20(26)29-2/h5-12H,4,13H2,1-3H3,(H,21,25)(H,22,24).
What are the key properties of methyl 4-[[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]-methylsulfonylamino]benzoate?
methyl 4-[[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]-methylsulfonylamino]benzoate has a molecular weight of 433.49 g/mol, XLogP of 1.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]-methylsulfonylamino]benzoate is sourced from PubChem (CID 56539827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).