4-[4-[2-(5-chlorothiophen-2-yl)ethylsulfonylamino]-5-oxo-2H-pyrrol-1-yl]-3-fluoro-N-methyl-N-prop-2-enylbenzamide

C21H21ClFN3O4S2 — CID 91467555

IUPAC4-[4-[2-(5-chlorothiophen-2-yl)ethylsulfonylamino]-5-oxo-2H-pyrrol-1-yl]-3-fluoro-N-methyl-N-prop-2-enylbenzamide
SMILESC=CCN(C)C(=O)c1ccc(N2CC=C(NS(=O)(=O)CCc3ccc(Cl)s3)C2=O)c(F)c1
InChIInChI=1S/C21H21ClFN3O4S2/c1-3-10-25(2)20(27)14-4-6-18(16(23)13-14)26-11-8-17(21(26)28)24-32(29,30)12-9-15-5-7-19(22)31-15/h3-8,13,24H,1,9-12H2,2H3
InChIKeyYTWYSQGSSBWEBJ-UHFFFAOYSA-N
MW498.00 g/mol
LogP3.19
Rot. Bonds9

About 4-[4-[2-(5-chlorothiophen-2-yl)ethylsulfonylamino]-5-oxo-2H-pyrrol-1-yl]-3-fluoro-N-methyl-N-prop-2-enylbenzamide

4-[4-[2-(5-chlorothiophen-2-yl)ethylsulfonylamino]-5-oxo-2H-pyrrol-1-yl]-3-fluoro-N-methyl-N-prop-2-enylbenzamide (PubChem CID 91467555) has the molecular formula C21H21ClFN3O4S2 and a molecular weight of 498.00 g/mol. Its IUPAC name is 4-[4-[2-(5-chlorothiophen-2-yl)ethylsulfonylamino]-5-oxo-2H-pyrrol-1-yl]-3-fluoro-N-methyl-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name4-[4-[2-(5-chlorothiophen-2-yl)ethylsulfonylamino]-5-oxo-2H-pyrrol-1-yl]-3-fluoro-N-methyl-N-prop-2-enylbenzamide
PubChem CID91467555
Molecular FormulaC21H21ClFN3O4S2
Molecular Weight498.00 g/mol
Exact Mass497.06
IUPAC Name4-[4-[2-(5-chlorothiophen-2-yl)ethylsulfonylamino]-5-oxo-2H-pyrrol-1-yl]-3-fluoro-N-methyl-N-prop-2-enylbenzamide
SMILESC=CCN(C)C(=O)c1ccc(N2CC=C(NS(=O)(=O)CCc3ccc(Cl)s3)C2=O)c(F)c1
InChIInChI=1S/C21H21ClFN3O4S2/c1-3-10-25(2)20(27)14-4-6-18(16(23)13-14)26-11-8-17(21(26)28)24-32(29,30)12-9-15-5-7-19(22)31-15/h3-8,13,24H,1,9-12H2,2H3
InChIKeyYTWYSQGSSBWEBJ-UHFFFAOYSA-N
XLogP3.19
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.00
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[4-[2-(5-chlorothiophen-2-yl)ethylsulfonylamino]-5-oxo-2H-pyrrol-1-yl]-3-fluoro-N-(3-hydroxypropyl)-N-methylbenzamide
CID 91611479
4-[4-[2-(5-chlorothiophen-2-yl)ethylsulfonylamino]-5-oxo-2H-pyrrol-1-yl]-3-fluoro-N-methyl-N-(pyridin-4-ylmethyl)benzamide
CID 90768475
4-[4-[2-(5-chlorothiophen-2-yl)ethylsulfonylamino]-5-oxo-2H-pyrrol-1-yl]-3-fluorobenzamide
CID 91171182
2-(5-chlorothiophen-2-yl)-N-[1-(4-cyano-2-fluorophenyl)-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide
CID 91539648
2-(5-chlorothiophen-2-yl)-N-[1-[4-[1-(dimethylamino)propyl]-2-fluorophenyl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide
CID 91035988
N-[1-[4-(1-aminoethyl)-2-fluorophenyl]-5-oxo-2H-pyrrol-4-yl]-2-(5-chlorothiophen-2-yl)ethanesulfonamide
CID 90757330
4-[4-[2-(5-chlorothiophen-2-yl)propylsulfonylamino]-5-oxo-2H-pyrrol-1-yl]-3-fluoro-N,N-dimethylbenzamide
CID 91506939
2-(5-chlorothiophen-2-yl)-N-[1-[2-fluoro-4-(2-nitrophenyl)phenyl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide
CID 90812145
2-(5-chlorothiophen-2-yl)-N-[1-[(3R)-3-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide
CID 90899559
4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-(2-phenylethyl)benzamide
CID 126962484
N-(2-amino-2-oxoethyl)-4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methylbenzamide
CID 126962494
4-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 11284322

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(5-chlorothiophen-2-yl)ethylsulfonylamino]-5-oxo-2H-pyrrol-1-yl]-3-fluoro-N-methyl-N-prop-2-enylbenzamide?
The IUPAC name of 4-[4-[2-(5-chlorothiophen-2-yl)ethylsulfonylamino]-5-oxo-2H-pyrrol-1-yl]-3-fluoro-N-methyl-N-prop-2-enylbenzamide (CID 91467555) is 4-[4-[2-(5-chlorothiophen-2-yl)ethylsulfonylamino]-5-oxo-2H-pyrrol-1-yl]-3-fluoro-N-methyl-N-prop-2-enylbenzamide.
What is the SMILES notation for 4-[4-[2-(5-chlorothiophen-2-yl)ethylsulfonylamino]-5-oxo-2H-pyrrol-1-yl]-3-fluoro-N-methyl-N-prop-2-enylbenzamide?
The canonical SMILES for 4-[4-[2-(5-chlorothiophen-2-yl)ethylsulfonylamino]-5-oxo-2H-pyrrol-1-yl]-3-fluoro-N-methyl-N-prop-2-enylbenzamide is C=CCN(C)C(=O)c1ccc(N2CC=C(NS(=O)(=O)CCc3ccc(Cl)s3)C2=O)c(F)c1.
What is the InChIKey of 4-[4-[2-(5-chlorothiophen-2-yl)ethylsulfonylamino]-5-oxo-2H-pyrrol-1-yl]-3-fluoro-N-methyl-N-prop-2-enylbenzamide?
The InChIKey is YTWYSQGSSBWEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O4S2/c1-3-10-25(2)20(27)14-4-6-18(16(23)13-14)26-11-8-17(21(26)28)24-32(29,30)12-9-15-5-7-19(22)31-15/h3-8,13,24H,1,9-12H2,2H3.
What are the key properties of 4-[4-[2-(5-chlorothiophen-2-yl)ethylsulfonylamino]-5-oxo-2H-pyrrol-1-yl]-3-fluoro-N-methyl-N-prop-2-enylbenzamide?
4-[4-[2-(5-chlorothiophen-2-yl)ethylsulfonylamino]-5-oxo-2H-pyrrol-1-yl]-3-fluoro-N-methyl-N-prop-2-enylbenzamide has a molecular weight of 498.00 g/mol, XLogP of 3.19, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(5-chlorothiophen-2-yl)ethylsulfonylamino]-5-oxo-2H-pyrrol-1-yl]-3-fluoro-N-methyl-N-prop-2-enylbenzamide is sourced from PubChem (CID 91467555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).