benzyl 4-[3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoate

C24H20ClFN2O5S2 — CID 69449884

IUPACbenzyl 4-[3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoate
SMILESO=C(OCc1ccccc1)c1ccc(N2CCC(NS(=O)(=O)C=Cc3ccc(Cl)s3)C2=O)c(F)c1
InChIInChI=1S/C24H20ClFN2O5S2/c25-22-9-7-18(34-22)11-13-35(31,32)27-20-10-12-28(23(20)29)21-8-6-17(14-19(21)26)24(30)33-15-16-4-2-1-3-5-16/h1-9,11,13-14,20,27H,10,12,15H2
InChIKeyHSQZKHHCMBAQIG-UHFFFAOYSA-N
MW535.02 g/mol
LogP4.59
Rot. Bonds8

About benzyl 4-[3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoate

benzyl 4-[3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoate (PubChem CID 69449884) has the molecular formula C24H20ClFN2O5S2 and a molecular weight of 535.02 g/mol. Its IUPAC name is benzyl 4-[3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoate.

Molecular Properties

Compound Namebenzyl 4-[3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoate
PubChem CID69449884
Molecular FormulaC24H20ClFN2O5S2
Molecular Weight535.02 g/mol
Exact Mass534.05
IUPAC Namebenzyl 4-[3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoate
SMILESO=C(OCc1ccccc1)c1ccc(N2CCC(NS(=O)(=O)C=Cc3ccc(Cl)s3)C2=O)c(F)c1
InChIInChI=1S/C24H20ClFN2O5S2/c25-22-9-7-18(34-22)11-13-35(31,32)27-20-10-12-28(23(20)29)21-8-6-17(14-19(21)26)24(30)33-15-16-4-2-1-3-5-16/h1-9,11,13-14,20,27H,10,12,15H2
InChIKeyHSQZKHHCMBAQIG-UHFFFAOYSA-N
XLogP4.59
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.02
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(S)-4-(3-(2-(5-chlorothiophen-2-yl)vinylsulfonamido)-2-oxopyrrolidin-1-yl)-3-fluoro-N-methylbenzamide
CID 46226323
4-[(3s)-3-({[(E)-2-(5-Chlorothiophen-2-Yl)ethenyl]sulfonyl}amino)-2-Oxopyrrolidin-1-Yl]-3-Fluoro-N,N-Dimethylbenzamide
CID 46226324
(S)-4-(3-(2-(5-chlorothiophen-2-yl)vinylsulfonamido)-2-oxopyrrolidin-1-yl)-3-fluorobenzamide
CID 46226322
4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N,N-dimethylbenzamide
CID 11698765
Methyl 4-({[1-(4-chlorophenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl}amino)benzoate
CID 16021987
4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-(2-phenylethyl)benzamide
CID 126962484
4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-(2-methoxyethyl)-N-methylbenzamide
CID 126962490
4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-N-[2-(dimethylamino)ethyl]-3-fluoro-N-methylbenzamide
CID 126962491
4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-prop-2-enylbenzamide
CID 126962493
2-[[4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoyl]-methylamino]acetic acid
CID 126962501
4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-(2-methylsulfonylethyl)benzamide
CID 126962506
4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-(2-methoxyethyl)-N-methylbenzamide
CID 126962507

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoate?
The IUPAC name of benzyl 4-[3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoate (CID 69449884) is benzyl 4-[3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoate.
What is the SMILES notation for benzyl 4-[3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoate?
The canonical SMILES for benzyl 4-[3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoate is O=C(OCc1ccccc1)c1ccc(N2CCC(NS(=O)(=O)C=Cc3ccc(Cl)s3)C2=O)c(F)c1.
What is the InChIKey of benzyl 4-[3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoate?
The InChIKey is HSQZKHHCMBAQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN2O5S2/c25-22-9-7-18(34-22)11-13-35(31,32)27-20-10-12-28(23(20)29)21-8-6-17(14-19(21)26)24(30)33-15-16-4-2-1-3-5-16/h1-9,11,13-14,20,27H,10,12,15H2.
What are the key properties of benzyl 4-[3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoate?
benzyl 4-[3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoate has a molecular weight of 535.02 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorobenzoate is sourced from PubChem (CID 69449884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).