N-[2-(benzenesulfonyl)ethyl]-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide

C20H21FN2O4S — CID 55844211

IUPACN-[2-(benzenesulfonyl)ethyl]-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2CC(C(=O)NCCS(=O)(=O)c3ccccc3)CC2=O)c(F)c1
InChIInChI=1S/C20H21FN2O4S/c1-14-7-8-18(17(21)11-14)23-13-15(12-19(23)24)20(25)22-9-10-28(26,27)16-5-3-2-4-6-16/h2-8,11,15H,9-10,12-13H2,1H3,(H,22,25)
InChIKeyFRXGIZKDXLFVFN-UHFFFAOYSA-N
MW404.46 g/mol
LogP2.08
Rot. Bonds6

About N-[2-(benzenesulfonyl)ethyl]-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide

N-[2-(benzenesulfonyl)ethyl]-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 55844211) has the molecular formula C20H21FN2O4S and a molecular weight of 404.46 g/mol. Its IUPAC name is N-[2-(benzenesulfonyl)ethyl]-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(benzenesulfonyl)ethyl]-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID55844211
Molecular FormulaC20H21FN2O4S
Molecular Weight404.46 g/mol
Exact Mass404.12
IUPAC NameN-[2-(benzenesulfonyl)ethyl]-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2CC(C(=O)NCCS(=O)(=O)c3ccccc3)CC2=O)c(F)c1
InChIInChI=1S/C20H21FN2O4S/c1-14-7-8-18(17(21)11-14)23-13-15(12-19(23)24)20(25)22-9-10-28(26,27)16-5-3-2-4-6-16/h2-8,11,15H,9-10,12-13H2,1H3,(H,22,25)
InChIKeyFRXGIZKDXLFVFN-UHFFFAOYSA-N
XLogP2.08
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-fluoro-4-methylphenyl)-N-[2-(2-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 55606546
1-(2-fluoro-4-methylphenyl)-N-(3-hydroxybutyl)-5-oxopyrrolidine-3-carboxamide
CID 111429196
tert-butyl N-[2-[[(3S)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]carbamate
CID 52536326
1-(2-fluoro-4-methylphenyl)-5-oxo-N-[3-(1-phenylethoxy)propyl]pyrrolidine-3-carboxamide
CID 55615728
1-(2-fluoro-4-methylphenyl)-N-[4-(4-methylphenoxy)butyl]-5-oxopyrrolidine-3-carboxamide
CID 55751672
1-(2-fluoro-4-methylphenyl)-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 55616189
1-(2-fluoro-4-methylphenyl)-N-[(1-hydroxycyclobutyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 111539807
1-(2,4-difluorophenyl)-N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 55617125
(3S)-1-(2-fluoro-4-methylphenyl)-N-(2-imidazol-1-ylethyl)-5-oxopyrrolidine-3-carboxamide
CID 94021870
1-(2-fluoro-4-methylphenyl)-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 55695071
(3S)-1-(2-fluoro-4-methylphenyl)-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
CID 95126966
1-(2-fluoro-4-methylphenyl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 56517399

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzenesulfonyl)ethyl]-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[2-(benzenesulfonyl)ethyl]-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 55844211) is N-[2-(benzenesulfonyl)ethyl]-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[2-(benzenesulfonyl)ethyl]-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[2-(benzenesulfonyl)ethyl]-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide is Cc1ccc(N2CC(C(=O)NCCS(=O)(=O)c3ccccc3)CC2=O)c(F)c1.
What is the InChIKey of N-[2-(benzenesulfonyl)ethyl]-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is FRXGIZKDXLFVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O4S/c1-14-7-8-18(17(21)11-14)23-13-15(12-19(23)24)20(25)22-9-10-28(26,27)16-5-3-2-4-6-16/h2-8,11,15H,9-10,12-13H2,1H3,(H,22,25).
What are the key properties of N-[2-(benzenesulfonyl)ethyl]-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
N-[2-(benzenesulfonyl)ethyl]-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 404.46 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzenesulfonyl)ethyl]-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 55844211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).