[2-(4-carbamoylanilino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate

C23H21N3O6S — CID 2348147

IUPAC[2-(4-carbamoylanilino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
SMILESCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)c1
InChIInChI=1S/C23H21N3O6S/c1-26(19-7-3-2-4-8-19)33(30,31)20-9-5-6-17(14-20)23(29)32-15-21(27)25-18-12-10-16(11-13-18)22(24)28/h2-14H,15H2,1H3,(H2,24,28)(H,25,27)
InChIKeyWDEIJFBKCRLIIH-UHFFFAOYSA-N
MW467.50 g/mol
LogP2.41
Rot. Bonds8

About [2-(4-carbamoylanilino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate

[2-(4-carbamoylanilino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate (PubChem CID 2348147) has the molecular formula C23H21N3O6S and a molecular weight of 467.50 g/mol. Its IUPAC name is [2-(4-carbamoylanilino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(4-carbamoylanilino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
PubChem CID2348147
Molecular FormulaC23H21N3O6S
Molecular Weight467.50 g/mol
Exact Mass467.12
IUPAC Name[2-(4-carbamoylanilino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
SMILESCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)c1
InChIInChI=1S/C23H21N3O6S/c1-26(19-7-3-2-4-8-19)33(30,31)20-9-5-6-17(14-20)23(29)32-15-21(27)25-18-12-10-16(11-13-18)22(24)28/h2-14H,15H2,1H3,(H2,24,28)(H,25,27)
InChIKeyWDEIJFBKCRLIIH-UHFFFAOYSA-N
XLogP2.41
TPSA135.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-carbamoylanilino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate?
The IUPAC name of [2-(4-carbamoylanilino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate (CID 2348147) is [2-(4-carbamoylanilino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(4-carbamoylanilino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-(4-carbamoylanilino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate is CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)c1.
What is the InChIKey of [2-(4-carbamoylanilino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate?
The InChIKey is WDEIJFBKCRLIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O6S/c1-26(19-7-3-2-4-8-19)33(30,31)20-9-5-6-17(14-20)23(29)32-15-21(27)25-18-12-10-16(11-13-18)22(24)28/h2-14H,15H2,1H3,(H2,24,28)(H,25,27).
What are the key properties of [2-(4-carbamoylanilino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate?
[2-(4-carbamoylanilino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate has a molecular weight of 467.50 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-carbamoylanilino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2348147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).