(E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[4-[1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide

C20H23ClFN3O3S2 — CID 46226325

IUPAC(E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[4-[1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide
SMILESCC(c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1)N(C)C
InChIInChI=1S/C20H23ClFN3O3S2/c1-13(24(2)3)14-4-6-18(16(22)12-14)25-10-8-17(20(25)26)23-30(27,28)11-9-15-5-7-19(21)29-15/h4-7,9,11-13,17,23H,8,10H2,1-3H3/b11-9+/t13?,17-/m0/s1
InChIKeyAFDHTIFDRFSZDA-DTGBPCBCSA-N
MW472.01 g/mol
LogP3.86
Rot. Bonds7

About (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[4-[1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide

(E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[4-[1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide (PubChem CID 46226325) has the molecular formula C20H23ClFN3O3S2 and a molecular weight of 472.01 g/mol. Its IUPAC name is (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[4-[1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide.

Molecular Properties

Compound Name(E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[4-[1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide
PubChem CID46226325
Molecular FormulaC20H23ClFN3O3S2
Molecular Weight472.01 g/mol
Exact Mass471.09
IUPAC Name(E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[4-[1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide
SMILESCC(c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1)N(C)C
InChIInChI=1S/C20H23ClFN3O3S2/c1-13(24(2)3)14-4-6-18(16(22)12-14)25-10-8-17(20(25)26)23-30(27,28)11-9-15-5-7-19(21)29-15/h4-7,9,11-13,17,23H,8,10H2,1-3H3/b11-9+/t13?,17-/m0/s1
InChIKeyAFDHTIFDRFSZDA-DTGBPCBCSA-N
XLogP3.86
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.01
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
(S)-2-(5-chlorothiophen-2-yl)-N-(2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrrolidin-3-yl)ethenesulfonamide
CID 11950081
(S)-2-(5-chlorothiophen-2-yl)-N-(1-(2-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxopyrrolidin-3-yl)ethenesulfonamide
CID 11950249
(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
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
(E)-2-(4-chlorophenyl)-N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide
CID 24936196

Frequently Asked Questions

What is the IUPAC name of (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[4-[1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide?
The IUPAC name of (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[4-[1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide (CID 46226325) is (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[4-[1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide.
What is the SMILES notation for (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[4-[1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide?
The canonical SMILES for (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[4-[1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide is CC(c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1)N(C)C.
What is the InChIKey of (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[4-[1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide?
The InChIKey is AFDHTIFDRFSZDA-DTGBPCBCSA-N. The full InChI is InChI=1S/C20H23ClFN3O3S2/c1-13(24(2)3)14-4-6-18(16(22)12-14)25-10-8-17(20(25)26)23-30(27,28)11-9-15-5-7-19(21)29-15/h4-7,9,11-13,17,23H,8,10H2,1-3H3/b11-9+/t13?,17-/m0/s1.
What are the key properties of (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[4-[1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide?
(E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[4-[1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide has a molecular weight of 472.01 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[4-[1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide is sourced from PubChem (CID 46226325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).