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

C18H16ClFN2O4S2 — CID 21114336

IUPAC(E)-N-[1-(4-acetyl-2-fluorophenyl)-2-oxopyrrolidin-3-yl]-2-(5-chlorothiophen-2-yl)ethenesulfonamide
SMILESCC(=O)c1ccc(N2CCC(NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1
InChIInChI=1S/C18H16ClFN2O4S2/c1-11(23)12-2-4-16(14(20)10-12)22-8-6-15(18(22)24)21-28(25,26)9-7-13-3-5-17(19)27-13/h2-5,7,9-10,15,21H,6,8H2,1H3/b9-7+
InChIKeyDNSKKBFCDBILLO-VQHVLOKHSA-N
MW442.92 g/mol
LogP3.44
Rot. Bonds6

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

(E)-N-[1-(4-acetyl-2-fluorophenyl)-2-oxopyrrolidin-3-yl]-2-(5-chlorothiophen-2-yl)ethenesulfonamide (PubChem CID 21114336) has the molecular formula C18H16ClFN2O4S2 and a molecular weight of 442.92 g/mol. Its IUPAC name is (E)-N-[1-(4-acetyl-2-fluorophenyl)-2-oxopyrrolidin-3-yl]-2-(5-chlorothiophen-2-yl)ethenesulfonamide.

Molecular Properties

Compound Name(E)-N-[1-(4-acetyl-2-fluorophenyl)-2-oxopyrrolidin-3-yl]-2-(5-chlorothiophen-2-yl)ethenesulfonamide
PubChem CID21114336
Molecular FormulaC18H16ClFN2O4S2
Molecular Weight442.92 g/mol
Exact Mass442.02
IUPAC Name(E)-N-[1-(4-acetyl-2-fluorophenyl)-2-oxopyrrolidin-3-yl]-2-(5-chlorothiophen-2-yl)ethenesulfonamide
SMILESCC(=O)c1ccc(N2CCC(NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1
InChIInChI=1S/C18H16ClFN2O4S2/c1-11(23)12-2-4-16(14(20)10-12)22-8-6-15(18(22)24)21-28(25,26)9-7-13-3-5-17(19)27-13/h2-5,7,9-10,15,21H,6,8H2,1H3/b9-7+
InChIKeyDNSKKBFCDBILLO-VQHVLOKHSA-N
XLogP3.44
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.92
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(4-acetyl-2-fluorophenyl)-2-oxopyrrolidin-3-yl]-2-(5-chlorothiophen-2-yl)ethenesulfonamide?
The IUPAC name of (E)-N-[1-(4-acetyl-2-fluorophenyl)-2-oxopyrrolidin-3-yl]-2-(5-chlorothiophen-2-yl)ethenesulfonamide (CID 21114336) is (E)-N-[1-(4-acetyl-2-fluorophenyl)-2-oxopyrrolidin-3-yl]-2-(5-chlorothiophen-2-yl)ethenesulfonamide.
What is the SMILES notation for (E)-N-[1-(4-acetyl-2-fluorophenyl)-2-oxopyrrolidin-3-yl]-2-(5-chlorothiophen-2-yl)ethenesulfonamide?
The canonical SMILES for (E)-N-[1-(4-acetyl-2-fluorophenyl)-2-oxopyrrolidin-3-yl]-2-(5-chlorothiophen-2-yl)ethenesulfonamide is CC(=O)c1ccc(N2CCC(NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1.
What is the InChIKey of (E)-N-[1-(4-acetyl-2-fluorophenyl)-2-oxopyrrolidin-3-yl]-2-(5-chlorothiophen-2-yl)ethenesulfonamide?
The InChIKey is DNSKKBFCDBILLO-VQHVLOKHSA-N. The full InChI is InChI=1S/C18H16ClFN2O4S2/c1-11(23)12-2-4-16(14(20)10-12)22-8-6-15(18(22)24)21-28(25,26)9-7-13-3-5-17(19)27-13/h2-5,7,9-10,15,21H,6,8H2,1H3/b9-7+.
What are the key properties of (E)-N-[1-(4-acetyl-2-fluorophenyl)-2-oxopyrrolidin-3-yl]-2-(5-chlorothiophen-2-yl)ethenesulfonamide?
(E)-N-[1-(4-acetyl-2-fluorophenyl)-2-oxopyrrolidin-3-yl]-2-(5-chlorothiophen-2-yl)ethenesulfonamide has a molecular weight of 442.92 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-(4-acetyl-2-fluorophenyl)-2-oxopyrrolidin-3-yl]-2-(5-chlorothiophen-2-yl)ethenesulfonamide is sourced from PubChem (CID 21114336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).