[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate

C20H21ClN2O5S — CID 2433615

IUPAC[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)NCc1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN2O5S/c21-17-7-3-15(4-8-17)13-22-19(24)14-28-20(25)16-5-9-18(10-6-16)29(26,27)23-11-1-2-12-23/h3-10H,1-2,11-14H2,(H,22,24)
InChIKeyZRZRXOQKORZDOQ-UHFFFAOYSA-N
MW436.92 g/mol
LogP2.60
Rot. Bonds7

About [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 2433615) has the molecular formula C20H21ClN2O5S and a molecular weight of 436.92 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID2433615
Molecular FormulaC20H21ClN2O5S
Molecular Weight436.92 g/mol
Exact Mass436.09
IUPAC Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)NCc1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN2O5S/c21-17-7-3-15(4-8-17)13-22-19(24)14-28-20(25)16-5-9-18(10-6-16)29(26,27)23-11-1-2-12-23/h3-10H,1-2,11-14H2,(H,22,24)
InChIKeyZRZRXOQKORZDOQ-UHFFFAOYSA-N
XLogP2.60
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.92
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(Benzylamino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2363961
[2-Oxo-2-(prop-2-enylamino)ethyl] 4-chloro-3-sulfamoylbenzoate
CID 2534457
4-Chloro-3-(1-pyrrolidinylsulfonyl)benzoic acid [2-(butylamino)-2-oxoethyl] ester
CID 2434904
2-[[4-(Diethylsulfamoyl)benzoyl]amino]ethyl 2,4-difluorobenzoate
CID 2328727
[2-(Benzylamino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2346668
[2-(Benzylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 2357803
[2-Oxo-2-(propan-2-ylamino)ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2363938
(2-Oxo-2-pyrrolidin-1-ylethyl) 4-(phenylsulfamoyl)benzoate
CID 2372648
2-[[3-(Dimethylsulfamoyl)benzoyl]amino]ethyl 2-chloro-4,5-difluorobenzoate
CID 2373187
[2-Oxo-2-(prop-2-enylamino)ethyl] 3-[benzyl(phenyl)sulfamoyl]-4-chlorobenzoate
CID 2395779
[2-[(4-Methylphenyl)methylamino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2431631
[2-(5-Chloro-2-cyanoanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2432862

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate (CID 2433615) is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate is O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)NCc1ccc(Cl)cc1.
What is the InChIKey of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is ZRZRXOQKORZDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O5S/c21-17-7-3-15(4-8-17)13-22-19(24)14-28-20(25)16-5-9-18(10-6-16)29(26,27)23-11-1-2-12-23/h3-10H,1-2,11-14H2,(H,22,24).
What are the key properties of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 436.92 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2433615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).