[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate

C20H18ClN3O5S — CID 2432862

IUPAC[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESN#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C20H18ClN3O5S/c21-16-6-3-15(12-22)18(11-16)23-19(25)13-29-20(26)14-4-7-17(8-5-14)30(27,28)24-9-1-2-10-24/h3-8,11H,1-2,9-10,13H2,(H,23,25)
InChIKeyMKFLBCZDEHATBV-UHFFFAOYSA-N
MW447.90 g/mol
LogP2.79
Rot. Bonds6

About [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 2432862) has the molecular formula C20H18ClN3O5S and a molecular weight of 447.90 g/mol. Its IUPAC name is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID2432862
Molecular FormulaC20H18ClN3O5S
Molecular Weight447.90 g/mol
Exact Mass447.07
IUPAC Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESN#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C20H18ClN3O5S/c21-16-6-3-15(12-22)18(11-16)23-19(25)13-29-20(26)14-4-7-17(8-5-14)30(27,28)24-9-1-2-10-24/h3-8,11H,1-2,9-10,13H2,(H,23,25)
InChIKeyMKFLBCZDEHATBV-UHFFFAOYSA-N
XLogP2.79
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.90
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2-Anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 2122384
(2-Amino-2-oxoethyl) 4-chloro-3-[methyl(phenyl)sulfamoyl]benzoate
CID 2376707
[2-Oxo-2-(prop-2-enylamino)ethyl] 3-[benzyl(phenyl)sulfamoyl]-4-chlorobenzoate
CID 2395779
[2-[(4-Chlorophenyl)methylamino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2433615
[2-[3-(Dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-chlorobenzoate
CID 3589136
[2-[3-(Dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 4-chlorobenzoate
CID 3589422
[2-[5-(Dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-chlorobenzoate
CID 4097006
[2-[5-(Azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] benzoate
CID 4828867
[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 16304334
(2-Morpholin-4-yl-2-oxoethyl) 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2425054
[2-(2-Chloro-5-methylsulfonylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2531561
[2-(3-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 4002981

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate (CID 2432862) is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate is N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is MKFLBCZDEHATBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O5S/c21-16-6-3-15(12-22)18(11-16)23-19(25)13-29-20(26)14-4-7-17(8-5-14)30(27,28)24-9-1-2-10-24/h3-8,11H,1-2,9-10,13H2,(H,23,25).
What are the key properties of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 447.90 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2432862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).