4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-(2-methoxyethyl)-N-methylbenzamide

C21H23ClFN3O5S2 — CID 126962490

IUPAC4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-(2-methoxyethyl)-N-methylbenzamide
SMILESCOCCN(C)C(=O)c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1
InChIInChI=1S/C21H23ClFN3O5S2/c1-25(10-11-31-2)20(27)14-3-5-18(16(23)13-14)26-9-7-17(21(26)28)24-33(29,30)12-8-15-4-6-19(22)32-15/h3-6,8,12-13,17,24H,7,9-11H2,1-2H3/b12-8+/t17-/m0/s1
InChIKeyCWWGDYDNRHEIMX-UEICXMAYSA-N
MW516.02 g/mol
LogP2.95
Rot. Bonds9

About 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-(2-methoxyethyl)-N-methylbenzamide

4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-(2-methoxyethyl)-N-methylbenzamide (PubChem CID 126962490) has the molecular formula C21H23ClFN3O5S2 and a molecular weight of 516.02 g/mol. Its IUPAC name is 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-(2-methoxyethyl)-N-methylbenzamide.

Molecular Properties

Compound Name4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-(2-methoxyethyl)-N-methylbenzamide
PubChem CID126962490
Molecular FormulaC21H23ClFN3O5S2
Molecular Weight516.02 g/mol
Exact Mass515.08
IUPAC Name4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-(2-methoxyethyl)-N-methylbenzamide
SMILESCOCCN(C)C(=O)c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1
InChIInChI=1S/C21H23ClFN3O5S2/c1-25(10-11-31-2)20(27)14-3-5-18(16(23)13-14)26-9-7-17(21(26)28)24-33(29,30)12-8-15-4-6-19(22)32-15/h3-6,8,12-13,17,24H,7,9-11H2,1-2H3/b12-8+/t17-/m0/s1
InChIKeyCWWGDYDNRHEIMX-UEICXMAYSA-N
XLogP2.95
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.02
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(E)-2-(5-Chlorothiophen-2-Yl)-N-[(3s)-1-{4-[(1s)-1-(Dimethylamino)ethyl]-2-Fluorophenyl}-2-Oxopyrrolidin-3-Yl]ethenesulfonamide
CID 11454249
(E)-2-(5-Chlorothiophen-2-Yl)-N-[(3s)-1-{4-[(1r)-1-(Dimethylamino)ethyl]-2-Fluorophenyl}-2-Oxopyrrolidin-3-Yl]ethenesulfonamide
CID 11178928
(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
(3R,4S)-ethyl 3-(2-chlorothiophene-5-carboxamido)-4-(4-(2-oxopyridin-1(2H)-yl)benzamido)pyrrolidine-1-carboxylate
CID 24180463
N-((3R,4S)-1-acetyl-4-(4-(2-oxopyridin-1(2H)-yl)benzamido)pyrrolidin-3-yl)-5-chlorothiophene-2-carboxamide
CID 44434818
5-chloro-N-((3R,4S)-1-(2-methoxyacetyl)-4-(4-(2-oxopyridin-1(2H)-yl)benzamido)pyrrolidin-3-yl)thiophene-2-carboxamide
CID 44434830
(3R,4S)-methyl 3-(2-chlorothiophene-5-carboxamido)-4-(4-(2-oxopyridin-1(2H)-yl)benzamido)pyrrolidine-1-carboxylate
CID 44434831
(3R,4S)-2-methoxyethyl 3-(2-chlorothiophene-5-carboxamido)-4-(4-(2-oxopyridin-1(2H)-yl)benzamido)pyrrolidine-1-carboxylate
CID 44434833
5-chloro-N-((3R,4S)-1-(methylsulfonyl)-4-(4-(2-oxopyridin-1(2H)-yl)benzamido)pyrrolidin-3-yl)thiophene-2-carboxamide
CID 44434834
5-chloro-N-((3R,4S)-1-(ethylsulfonyl)-4-(4-(2-oxopyridin-1(2H)-yl)benzamido)pyrrolidin-3-yl)thiophene-2-carboxamide
CID 44434835
(S)-2-(5-chlorothiophen-2-yl)-N-(1-(3-fluoro-2''-(methylsulfonyl)biphenyl-4-yl)-2-oxopyrrolidin-3-yl)ethenesulfonamide
CID 44629584

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-(2-methoxyethyl)-N-methylbenzamide?
The IUPAC name of 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-(2-methoxyethyl)-N-methylbenzamide (CID 126962490) is 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-(2-methoxyethyl)-N-methylbenzamide.
What is the SMILES notation for 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-(2-methoxyethyl)-N-methylbenzamide?
The canonical SMILES for 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-(2-methoxyethyl)-N-methylbenzamide is COCCN(C)C(=O)c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1.
What is the InChIKey of 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-(2-methoxyethyl)-N-methylbenzamide?
The InChIKey is CWWGDYDNRHEIMX-UEICXMAYSA-N. The full InChI is InChI=1S/C21H23ClFN3O5S2/c1-25(10-11-31-2)20(27)14-3-5-18(16(23)13-14)26-9-7-17(21(26)28)24-33(29,30)12-8-15-4-6-19(22)32-15/h3-6,8,12-13,17,24H,7,9-11H2,1-2H3/b12-8+/t17-/m0/s1.
What are the key properties of 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-(2-methoxyethyl)-N-methylbenzamide?
4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-(2-methoxyethyl)-N-methylbenzamide has a molecular weight of 516.02 g/mol, XLogP of 2.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-(2-methoxyethyl)-N-methylbenzamide is sourced from PubChem (CID 126962490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).