[2-(4-cyanoanilino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate

C24H28N4O5S — CID 42970270

IUPAC[2-(4-cyanoanilino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCC(=O)Nc2ccc(C#N)cc2)c1
InChIInChI=1S/C24H28N4O5S/c1-3-28(4-2)34(31,32)20-11-12-22(27-13-5-6-14-27)21(15-20)24(30)33-17-23(29)26-19-9-7-18(16-25)8-10-19/h7-12,15H,3-6,13-14,17H2,1-2H3,(H,26,29)
InChIKeyMTNHCKOHENFALJ-UHFFFAOYSA-N
MW484.58 g/mol
LogP2.98
Rot. Bonds9

About [2-(4-cyanoanilino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate

[2-(4-cyanoanilino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate (PubChem CID 42970270) has the molecular formula C24H28N4O5S and a molecular weight of 484.58 g/mol. Its IUPAC name is [2-(4-cyanoanilino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Name[2-(4-cyanoanilino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
PubChem CID42970270
Molecular FormulaC24H28N4O5S
Molecular Weight484.58 g/mol
Exact Mass484.18
IUPAC Name[2-(4-cyanoanilino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCC(=O)Nc2ccc(C#N)cc2)c1
InChIInChI=1S/C24H28N4O5S/c1-3-28(4-2)34(31,32)20-11-12-22(27-13-5-6-14-27)21(15-20)24(30)33-17-23(29)26-19-9-7-18(16-25)8-10-19/h7-12,15H,3-6,13-14,17H2,1-2H3,(H,26,29)
InChIKeyMTNHCKOHENFALJ-UHFFFAOYSA-N
XLogP2.98
TPSA119.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 42970985
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 16543682
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 3902679
[2-(4-chlorophenyl)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 16543701
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 4590722
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 16543719
2-oxopropyl 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 29200680
[2-(4-ethoxyanilino)-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2510318
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 16556634
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-cyanobenzoate
CID 2431129
[2-(4-fluoroanilino)-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2510257
N-(4-amino-3,5-dichlorophenyl)-5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide
CID 55463873

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate?
The IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate (CID 42970270) is [2-(4-cyanoanilino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for [2-(4-cyanoanilino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate?
The canonical SMILES for [2-(4-cyanoanilino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate is CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCC(=O)Nc2ccc(C#N)cc2)c1.
What is the InChIKey of [2-(4-cyanoanilino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate?
The InChIKey is MTNHCKOHENFALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O5S/c1-3-28(4-2)34(31,32)20-11-12-22(27-13-5-6-14-27)21(15-20)24(30)33-17-23(29)26-19-9-7-18(16-25)8-10-19/h7-12,15H,3-6,13-14,17H2,1-2H3,(H,26,29).
What are the key properties of [2-(4-cyanoanilino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate?
[2-(4-cyanoanilino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate has a molecular weight of 484.58 g/mol, XLogP of 2.98, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyanoanilino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 42970270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).