2-(5-chlorothiophen-2-yl)-N-[1-[2-fluoro-4-[1-[2-hydroxyethyl(methyl)amino]ethyl]phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide

C21H25ClFN3O4S2 — CID 69422724

IUPAC2-(5-chlorothiophen-2-yl)-N-[1-[2-fluoro-4-[1-[2-hydroxyethyl(methyl)amino]ethyl]phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide
SMILESCC(c1ccc(N2CCC(NS(=O)(=O)C=Cc3ccc(Cl)s3)C2=O)c(F)c1)N(C)CCO
InChIInChI=1S/C21H25ClFN3O4S2/c1-14(25(2)10-11-27)15-3-5-19(17(23)13-15)26-9-7-18(21(26)28)24-32(29,30)12-8-16-4-6-20(22)31-16/h3-6,8,12-14,18,24,27H,7,9-11H2,1-2H3
InChIKeyKIENHDHMOWTGKX-UHFFFAOYSA-N
MW502.03 g/mol
LogP3.22
Rot. Bonds9

About 2-(5-chlorothiophen-2-yl)-N-[1-[2-fluoro-4-[1-[2-hydroxyethyl(methyl)amino]ethyl]phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide

2-(5-chlorothiophen-2-yl)-N-[1-[2-fluoro-4-[1-[2-hydroxyethyl(methyl)amino]ethyl]phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide (PubChem CID 69422724) has the molecular formula C21H25ClFN3O4S2 and a molecular weight of 502.03 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-N-[1-[2-fluoro-4-[1-[2-hydroxyethyl(methyl)amino]ethyl]phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)-N-[1-[2-fluoro-4-[1-[2-hydroxyethyl(methyl)amino]ethyl]phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide
PubChem CID69422724
Molecular FormulaC21H25ClFN3O4S2
Molecular Weight502.03 g/mol
Exact Mass501.10
IUPAC Name2-(5-chlorothiophen-2-yl)-N-[1-[2-fluoro-4-[1-[2-hydroxyethyl(methyl)amino]ethyl]phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide
SMILESCC(c1ccc(N2CCC(NS(=O)(=O)C=Cc3ccc(Cl)s3)C2=O)c(F)c1)N(C)CCO
InChIInChI=1S/C21H25ClFN3O4S2/c1-14(25(2)10-11-27)15-3-5-19(17(23)13-15)26-9-7-18(21(26)28)24-32(29,30)12-8-16-4-6-20(22)31-16/h3-6,8,12-14,18,24,27H,7,9-11H2,1-2H3
InChIKeyKIENHDHMOWTGKX-UHFFFAOYSA-N
XLogP3.22
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.03
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-N-[1-[2-fluoro-4-[1-[2-hydroxyethyl(methyl)amino]ethyl]phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide?
The IUPAC name of 2-(5-chlorothiophen-2-yl)-N-[1-[2-fluoro-4-[1-[2-hydroxyethyl(methyl)amino]ethyl]phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide (CID 69422724) is 2-(5-chlorothiophen-2-yl)-N-[1-[2-fluoro-4-[1-[2-hydroxyethyl(methyl)amino]ethyl]phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-N-[1-[2-fluoro-4-[1-[2-hydroxyethyl(methyl)amino]ethyl]phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)-N-[1-[2-fluoro-4-[1-[2-hydroxyethyl(methyl)amino]ethyl]phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide is CC(c1ccc(N2CCC(NS(=O)(=O)C=Cc3ccc(Cl)s3)C2=O)c(F)c1)N(C)CCO.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)-N-[1-[2-fluoro-4-[1-[2-hydroxyethyl(methyl)amino]ethyl]phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide?
The InChIKey is KIENHDHMOWTGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN3O4S2/c1-14(25(2)10-11-27)15-3-5-19(17(23)13-15)26-9-7-18(21(26)28)24-32(29,30)12-8-16-4-6-20(22)31-16/h3-6,8,12-14,18,24,27H,7,9-11H2,1-2H3.
What are the key properties of 2-(5-chlorothiophen-2-yl)-N-[1-[2-fluoro-4-[1-[2-hydroxyethyl(methyl)amino]ethyl]phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide?
2-(5-chlorothiophen-2-yl)-N-[1-[2-fluoro-4-[1-[2-hydroxyethyl(methyl)amino]ethyl]phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide has a molecular weight of 502.03 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)-N-[1-[2-fluoro-4-[1-[2-hydroxyethyl(methyl)amino]ethyl]phenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide is sourced from PubChem (CID 69422724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).