(E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide

C23H20ClFN2O5S3 — CID 44629584

IUPAC(E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide
SMILESCS(=O)(=O)c1ccccc1-c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1
InChIInChI=1S/C23H20ClFN2O5S3/c1-34(29,30)21-5-3-2-4-17(21)15-6-8-20(18(25)14-15)27-12-10-19(23(27)28)26-35(31,32)13-11-16-7-9-22(24)33-16/h2-9,11,13-14,19,26H,10,12H2,1H3/b13-11+/t19-/m0/s1
InChIKeyGFNBLRVHGQFIQU-BPOBUFBUSA-N
MW555.07 g/mol
LogP4.31
Rot. Bonds7

About (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide

(E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide (PubChem CID 44629584) has the molecular formula C23H20ClFN2O5S3 and a molecular weight of 555.07 g/mol. Its IUPAC name is (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide.

Molecular Properties

Compound Name(E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide
PubChem CID44629584
Molecular FormulaC23H20ClFN2O5S3
Molecular Weight555.07 g/mol
Exact Mass554.02
IUPAC Name(E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide
SMILESCS(=O)(=O)c1ccccc1-c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1
InChIInChI=1S/C23H20ClFN2O5S3/c1-34(29,30)21-5-3-2-4-17(21)15-6-8-20(18(25)14-15)27-12-10-19(23(27)28)26-35(31,32)13-11-16-7-9-22(24)33-16/h2-9,11,13-14,19,26H,10,12H2,1H3/b13-11+/t19-/m0/s1
InChIKeyGFNBLRVHGQFIQU-BPOBUFBUSA-N
XLogP4.31
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.07
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide?
The IUPAC name of (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide (CID 44629584) is (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide.
What is the SMILES notation for (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide?
The canonical SMILES for (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide is CS(=O)(=O)c1ccccc1-c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1.
What is the InChIKey of (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide?
The InChIKey is GFNBLRVHGQFIQU-BPOBUFBUSA-N. The full InChI is InChI=1S/C23H20ClFN2O5S3/c1-34(29,30)21-5-3-2-4-17(21)15-6-8-20(18(25)14-15)27-12-10-19(23(27)28)26-35(31,32)13-11-16-7-9-22(24)33-16/h2-9,11,13-14,19,26H,10,12H2,1H3/b13-11+/t19-/m0/s1.
What are the key properties of (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide?
(E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide has a molecular weight of 555.07 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide is sourced from PubChem (CID 44629584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).