[2-(2-cyanoanilino)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate

C24H21N3O5S — CID 2497071

IUPAC[2-(2-cyanoanilino)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccccc2C#N)cc1
InChIInChI=1S/C24H21N3O5S/c1-2-27(20-9-4-3-5-10-20)33(30,31)21-14-12-18(13-15-21)24(29)32-17-23(28)26-22-11-7-6-8-19(22)16-25/h3-15H,2,17H2,1H3,(H,26,28)
InChIKeyYYGMXLIUNZFPFM-UHFFFAOYSA-N
MW463.52 g/mol
LogP3.57
Rot. Bonds8

About [2-(2-cyanoanilino)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate

[2-(2-cyanoanilino)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate (PubChem CID 2497071) has the molecular formula C24H21N3O5S and a molecular weight of 463.52 g/mol. Its IUPAC name is [2-(2-cyanoanilino)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(2-cyanoanilino)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
PubChem CID2497071
Molecular FormulaC24H21N3O5S
Molecular Weight463.52 g/mol
Exact Mass463.12
IUPAC Name[2-(2-cyanoanilino)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccccc2C#N)cc1
InChIInChI=1S/C24H21N3O5S/c1-2-27(20-9-4-3-5-10-20)33(30,31)21-14-12-18(13-15-21)24(29)32-17-23(28)26-22-11-7-6-8-19(22)16-25/h3-15H,2,17H2,1H3,(H,26,28)
InChIKeyYYGMXLIUNZFPFM-UHFFFAOYSA-N
XLogP3.57
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(2-cyanoanilino)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate with MolForge

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Related Compounds

[2-(2,5-difluoroanilino)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2587626
[2-(4-fluoroanilino)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2588139
[2-oxo-2-(propan-2-ylamino)ethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2587769
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 4856047
[2-(benzylamino)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2588136
[2-(2-cyanoanilino)-2-oxoethyl] 4-formylbenzoate
CID 2504512
[2-(2-ethylanilino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 7448392
benzyl 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 16532328
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2584776
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 6600800
[2-(2-chloroanilino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 2557633
(4-cyanophenyl) 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2710043

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate?
The IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate (CID 2497071) is [2-(2-cyanoanilino)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(2-cyanoanilino)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-(2-cyanoanilino)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate is CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccccc2C#N)cc1.
What is the InChIKey of [2-(2-cyanoanilino)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate?
The InChIKey is YYGMXLIUNZFPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5S/c1-2-27(20-9-4-3-5-10-20)33(30,31)21-14-12-18(13-15-21)24(29)32-17-23(28)26-22-11-7-6-8-19(22)16-25/h3-15H,2,17H2,1H3,(H,26,28).
What are the key properties of [2-(2-cyanoanilino)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate?
[2-(2-cyanoanilino)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate has a molecular weight of 463.52 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoanilino)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2497071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).