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

C22H25ClFN3O4S2 — CID 11295256

IUPAC(E)-2-(5-chlorothiophen-2-yl)-N-[1-[2-fluoro-4-(1-morpholin-4-ylethyl)phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide
SMILESCC(c1ccc(N2CCC(NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1)N1CCOCC1
InChIInChI=1S/C22H25ClFN3O4S2/c1-15(26-9-11-31-12-10-26)16-2-4-20(18(24)14-16)27-8-6-19(22(27)28)25-33(29,30)13-7-17-3-5-21(23)32-17/h2-5,7,13-15,19,25H,6,8-12H2,1H3/b13-7+
InChIKeyWKSGTNBLJYHCMQ-NTUHNPAUSA-N
MW514.04 g/mol
LogP3.63
Rot. Bonds7

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

(E)-2-(5-chlorothiophen-2-yl)-N-[1-[2-fluoro-4-(1-morpholin-4-ylethyl)phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide (PubChem CID 11295256) has the molecular formula C22H25ClFN3O4S2 and a molecular weight of 514.04 g/mol. Its IUPAC name is (E)-2-(5-chlorothiophen-2-yl)-N-[1-[2-fluoro-4-(1-morpholin-4-ylethyl)phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide.

Molecular Properties

Compound Name(E)-2-(5-chlorothiophen-2-yl)-N-[1-[2-fluoro-4-(1-morpholin-4-ylethyl)phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide
PubChem CID11295256
Molecular FormulaC22H25ClFN3O4S2
Molecular Weight514.04 g/mol
Exact Mass513.10
IUPAC Name(E)-2-(5-chlorothiophen-2-yl)-N-[1-[2-fluoro-4-(1-morpholin-4-ylethyl)phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide
SMILESCC(c1ccc(N2CCC(NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1)N1CCOCC1
InChIInChI=1S/C22H25ClFN3O4S2/c1-15(26-9-11-31-12-10-26)16-2-4-20(18(24)14-16)27-8-6-19(22(27)28)25-33(29,30)13-7-17-3-5-21(23)32-17/h2-5,7,13-15,19,25H,6,8-12H2,1H3/b13-7+
InChIKeyWKSGTNBLJYHCMQ-NTUHNPAUSA-N
XLogP3.63
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.04
LogP ≤ 53.63
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-[1-[2-fluoro-4-(1-morpholin-4-ylethyl)phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide?
The IUPAC name of (E)-2-(5-chlorothiophen-2-yl)-N-[1-[2-fluoro-4-(1-morpholin-4-ylethyl)phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide (CID 11295256) is (E)-2-(5-chlorothiophen-2-yl)-N-[1-[2-fluoro-4-(1-morpholin-4-ylethyl)phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide.
What is the SMILES notation for (E)-2-(5-chlorothiophen-2-yl)-N-[1-[2-fluoro-4-(1-morpholin-4-ylethyl)phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide?
The canonical SMILES for (E)-2-(5-chlorothiophen-2-yl)-N-[1-[2-fluoro-4-(1-morpholin-4-ylethyl)phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide is CC(c1ccc(N2CCC(NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1)N1CCOCC1.
What is the InChIKey of (E)-2-(5-chlorothiophen-2-yl)-N-[1-[2-fluoro-4-(1-morpholin-4-ylethyl)phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide?
The InChIKey is WKSGTNBLJYHCMQ-NTUHNPAUSA-N. The full InChI is InChI=1S/C22H25ClFN3O4S2/c1-15(26-9-11-31-12-10-26)16-2-4-20(18(24)14-16)27-8-6-19(22(27)28)25-33(29,30)13-7-17-3-5-21(23)32-17/h2-5,7,13-15,19,25H,6,8-12H2,1H3/b13-7+.
What are the key properties of (E)-2-(5-chlorothiophen-2-yl)-N-[1-[2-fluoro-4-(1-morpholin-4-ylethyl)phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide?
(E)-2-(5-chlorothiophen-2-yl)-N-[1-[2-fluoro-4-(1-morpholin-4-ylethyl)phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide has a molecular weight of 514.04 g/mol, XLogP of 3.63, 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-[1-[2-fluoro-4-(1-morpholin-4-ylethyl)phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide is sourced from PubChem (CID 11295256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).