[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 4-chloro-3-(diethylsulfamoyl)benzoate

C23H28ClN3O5S — CID 26753912

IUPAC[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc(N3CCCC3)cc2)ccc1Cl
InChIInChI=1S/C23H28ClN3O5S/c1-3-27(4-2)33(30,31)21-15-17(7-12-20(21)24)23(29)32-16-22(28)25-18-8-10-19(11-9-18)26-13-5-6-14-26/h7-12,15H,3-6,13-14,16H2,1-2H3,(H,25,28)
InChIKeyRTIBQXPSWKABRA-UHFFFAOYSA-N
MW494.01 g/mol
LogP3.77
Rot. Bonds9

About [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 4-chloro-3-(diethylsulfamoyl)benzoate

[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 4-chloro-3-(diethylsulfamoyl)benzoate (PubChem CID 26753912) has the molecular formula C23H28ClN3O5S and a molecular weight of 494.01 g/mol. Its IUPAC name is [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 4-chloro-3-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
PubChem CID26753912
Molecular FormulaC23H28ClN3O5S
Molecular Weight494.01 g/mol
Exact Mass493.14
IUPAC Name[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc(N3CCCC3)cc2)ccc1Cl
InChIInChI=1S/C23H28ClN3O5S/c1-3-27(4-2)33(30,31)21-15-17(7-12-20(21)24)23(29)32-16-22(28)25-18-8-10-19(11-9-18)26-13-5-6-14-26/h7-12,15H,3-6,13-14,16H2,1-2H3,(H,25,28)
InChIKeyRTIBQXPSWKABRA-UHFFFAOYSA-N
XLogP3.77
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.01
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[2-(4-methoxycarbonylanilino)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 55313740
[2-(3-chloroanilino)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510805
[2-(4-chloroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 55316038
[2-oxo-2-(propan-2-ylamino)ethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510512
[2-(cyclohexylamino)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510844
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510585
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510780
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3,5-dichlorobenzoate
CID 7665105
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510458
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2640683
[2-(4-chloroanilino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 27738423
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 3902679

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 4-chloro-3-(diethylsulfamoyl)benzoate?
The IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 4-chloro-3-(diethylsulfamoyl)benzoate (CID 26753912) is [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 4-chloro-3-(diethylsulfamoyl)benzoate.
What is the SMILES notation for [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 4-chloro-3-(diethylsulfamoyl)benzoate?
The canonical SMILES for [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 4-chloro-3-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc(N3CCCC3)cc2)ccc1Cl.
What is the InChIKey of [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 4-chloro-3-(diethylsulfamoyl)benzoate?
The InChIKey is RTIBQXPSWKABRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O5S/c1-3-27(4-2)33(30,31)21-15-17(7-12-20(21)24)23(29)32-16-22(28)25-18-8-10-19(11-9-18)26-13-5-6-14-26/h7-12,15H,3-6,13-14,16H2,1-2H3,(H,25,28).
What are the key properties of [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 4-chloro-3-(diethylsulfamoyl)benzoate?
[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 4-chloro-3-(diethylsulfamoyl)benzoate has a molecular weight of 494.01 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 4-chloro-3-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 26753912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).