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

C25H22ClFN2O5S2 — CID 24936196

IUPAC(E)-2-(4-chlorophenyl)-N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide
SMILESCS(=O)(=O)c1ccccc1-c1ccc(N2CCC(NS(=O)(=O)/C=C/c3ccc(Cl)cc3)C2=O)c(F)c1
InChIInChI=1S/C25H22ClFN2O5S2/c1-35(31,32)24-5-3-2-4-20(24)18-8-11-23(21(27)16-18)29-14-12-22(25(29)30)28-36(33,34)15-13-17-6-9-19(26)10-7-17/h2-11,13,15-16,22,28H,12,14H2,1H3/b15-13+
InChIKeyVMWBUJQMUMVTRC-FYWRMAATSA-N
MW549.05 g/mol
LogP4.25
Rot. Bonds7

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

(E)-2-(4-chlorophenyl)-N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide (PubChem CID 24936196) has the molecular formula C25H22ClFN2O5S2 and a molecular weight of 549.05 g/mol. Its IUPAC name is (E)-2-(4-chlorophenyl)-N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide.

Molecular Properties

Compound Name(E)-2-(4-chlorophenyl)-N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide
PubChem CID24936196
Molecular FormulaC25H22ClFN2O5S2
Molecular Weight549.05 g/mol
Exact Mass548.06
IUPAC Name(E)-2-(4-chlorophenyl)-N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide
SMILESCS(=O)(=O)c1ccccc1-c1ccc(N2CCC(NS(=O)(=O)/C=C/c3ccc(Cl)cc3)C2=O)c(F)c1
InChIInChI=1S/C25H22ClFN2O5S2/c1-35(31,32)24-5-3-2-4-20(24)18-8-11-23(21(27)16-18)29-14-12-22(25(29)30)28-36(33,34)15-13-17-6-9-19(26)10-7-17/h2-11,13,15-16,22,28H,12,14H2,1H3/b15-13+
InChIKeyVMWBUJQMUMVTRC-FYWRMAATSA-N
XLogP4.25
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.05
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-chlorophenyl)-N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide?
The IUPAC name of (E)-2-(4-chlorophenyl)-N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide (CID 24936196) is (E)-2-(4-chlorophenyl)-N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide.
What is the SMILES notation for (E)-2-(4-chlorophenyl)-N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide?
The canonical SMILES for (E)-2-(4-chlorophenyl)-N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide is CS(=O)(=O)c1ccccc1-c1ccc(N2CCC(NS(=O)(=O)/C=C/c3ccc(Cl)cc3)C2=O)c(F)c1.
What is the InChIKey of (E)-2-(4-chlorophenyl)-N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide?
The InChIKey is VMWBUJQMUMVTRC-FYWRMAATSA-N. The full InChI is InChI=1S/C25H22ClFN2O5S2/c1-35(31,32)24-5-3-2-4-20(24)18-8-11-23(21(27)16-18)29-14-12-22(25(29)30)28-36(33,34)15-13-17-6-9-19(26)10-7-17/h2-11,13,15-16,22,28H,12,14H2,1H3/b15-13+.
What are the key properties of (E)-2-(4-chlorophenyl)-N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide?
(E)-2-(4-chlorophenyl)-N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide has a molecular weight of 549.05 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-chlorophenyl)-N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide is sourced from PubChem (CID 24936196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).