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

C18H17ClFN3O4S2 — CID 46226323

IUPAC4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methylbenzamide
SMILESCNC(=O)c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1
InChIInChI=1S/C18H17ClFN3O4S2/c1-21-17(24)11-2-4-15(13(20)10-11)23-8-6-14(18(23)25)22-29(26,27)9-7-12-3-5-16(19)28-12/h2-5,7,9-10,14,22H,6,8H2,1H3,(H,21,24)/b9-7+/t14-/m0/s1
InChIKeyMRLVEBYZUBUEBU-KGXGESDWSA-N
MW457.94 g/mol
LogP2.60
Rot. Bonds6

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

4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methylbenzamide (PubChem CID 46226323) has the molecular formula C18H17ClFN3O4S2 and a molecular weight of 457.94 g/mol. Its IUPAC name is 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methylbenzamide
PubChem CID46226323
Molecular FormulaC18H17ClFN3O4S2
Molecular Weight457.94 g/mol
Exact Mass457.03
IUPAC Name4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methylbenzamide
SMILESCNC(=O)c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1
InChIInChI=1S/C18H17ClFN3O4S2/c1-21-17(24)11-2-4-15(13(20)10-11)23-8-6-14(18(23)25)22-29(26,27)9-7-12-3-5-16(19)28-12/h2-5,7,9-10,14,22H,6,8H2,1H3,(H,21,24)/b9-7+/t14-/m0/s1
InChIKeyMRLVEBYZUBUEBU-KGXGESDWSA-N
XLogP2.60
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-Chloro-N-((1R,2S)-2-(4-(2-oxopyridin-1(2H)-YL)benzamido) cyclopentyl)thiophene-2-carboxamide
CID 9954980
Segatroxaban
CID 67155200
(E)-2-(5-Chlorothiophen-2-Yl)-N-[(3s)-1-{4-[(1s)-1-(Dimethylamino)ethyl]-2-Fluorophenyl}-2-Oxopyrrolidin-3-Yl]ethenesulfonamide
CID 11454249
5-chloro-N-(2-(4-(2-oxopyridin-1(2H)-yl)benzamido)ethyl)thiophene-2-carboxamide
CID 10250490
(E)-2-(5-Chlorothiophen-2-Yl)-N-[(3s)-1-{4-[(1r)-1-(Dimethylamino)ethyl]-2-Fluorophenyl}-2-Oxopyrrolidin-3-Yl]ethenesulfonamide
CID 11178928
4-[(3s)-3-({[(E)-2-(5-Chlorothiophen-2-Yl)ethenyl]sulfonyl}amino)-2-Oxopyrrolidin-1-Yl]-3-Fluoro-N,N-Dimethylbenzamide
CID 46226324
(S)-2-(5-chlorothiophen-2-yl)-N-(1-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl)ethenesulfonamide
CID 11950432
(S,E)-2-(5-chlorothiophen-2-yl)-N-(2-oxo-1-(2,3,4,5-tetrahydro-1H-benzo[c]azepin-7-yl)pyrrolidin-3-yl)ethenesulfonamide
CID 16112849
(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

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-methylbenzamide?
The IUPAC name of 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methylbenzamide (CID 46226323) is 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-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-methylbenzamide?
The canonical SMILES for 4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methylbenzamide is CNC(=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-methylbenzamide?
The InChIKey is MRLVEBYZUBUEBU-KGXGESDWSA-N. The full InChI is InChI=1S/C18H17ClFN3O4S2/c1-21-17(24)11-2-4-15(13(20)10-11)23-8-6-14(18(23)25)22-29(26,27)9-7-12-3-5-16(19)28-12/h2-5,7,9-10,14,22H,6,8H2,1H3,(H,21,24)/b9-7+/t14-/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-methylbenzamide?
4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methylbenzamide has a molecular weight of 457.94 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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-methylbenzamide is sourced from PubChem (CID 46226323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).