4-[4-[2-(5-chlorothiophen-2-yl)ethylsulfonylamino]-5-oxo-2H-pyrrol-1-yl]-3-fluoro-N-methyl-N-(pyridin-4-ylmethyl)benzamide

C24H22ClFN4O4S2 — CID 90768475

IUPAC4-[4-[2-(5-chlorothiophen-2-yl)ethylsulfonylamino]-5-oxo-2H-pyrrol-1-yl]-3-fluoro-N-methyl-N-(pyridin-4-ylmethyl)benzamide
SMILESCN(Cc1ccncc1)C(=O)c1ccc(N2CC=C(NS(=O)(=O)CCc3ccc(Cl)s3)C2=O)c(F)c1
InChIInChI=1S/C24H22ClFN4O4S2/c1-29(15-16-6-10-27-11-7-16)23(31)17-2-4-21(19(26)14-17)30-12-8-20(24(30)32)28-36(33,34)13-9-18-3-5-22(25)35-18/h2-8,10-11,14,28H,9,12-13,15H2,1H3
InChIKeyBVOBBFMYZDYVNN-UHFFFAOYSA-N
MW549.05 g/mol
LogP3.60
Rot. Bonds9

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

4-[4-[2-(5-chlorothiophen-2-yl)ethylsulfonylamino]-5-oxo-2H-pyrrol-1-yl]-3-fluoro-N-methyl-N-(pyridin-4-ylmethyl)benzamide (PubChem CID 90768475) has the molecular formula C24H22ClFN4O4S2 and a molecular weight of 549.05 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-(pyridin-4-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[4-[2-(5-chlorothiophen-2-yl)ethylsulfonylamino]-5-oxo-2H-pyrrol-1-yl]-3-fluoro-N-methyl-N-(pyridin-4-ylmethyl)benzamide
PubChem CID90768475
Molecular FormulaC24H22ClFN4O4S2
Molecular Weight549.05 g/mol
Exact Mass548.08
IUPAC Name4-[4-[2-(5-chlorothiophen-2-yl)ethylsulfonylamino]-5-oxo-2H-pyrrol-1-yl]-3-fluoro-N-methyl-N-(pyridin-4-ylmethyl)benzamide
SMILESCN(Cc1ccncc1)C(=O)c1ccc(N2CC=C(NS(=O)(=O)CCc3ccc(Cl)s3)C2=O)c(F)c1
InChIInChI=1S/C24H22ClFN4O4S2/c1-29(15-16-6-10-27-11-7-16)23(31)17-2-4-21(19(26)14-17)30-12-8-20(24(30)32)28-36(33,34)13-9-18-3-5-22(25)35-18/h2-8,10-11,14,28H,9,12-13,15H2,1H3
InChIKeyBVOBBFMYZDYVNN-UHFFFAOYSA-N
XLogP3.60
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.05
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[2-(5-chlorothiophen-2-yl)ethylsulfonylamino]-5-oxo-2H-pyrrol-1-yl]-3-fluoro-N-methyl-N-prop-2-enylbenzamide
CID 91467555
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-fluorobenzamide
CID 91171182
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-amino-3,5-difluoro-N-methyl-N-(pyridin-4-ylmethyl)benzamide
CID 63185451
3-amino-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N-methylbenzamide
CID 61116554
N-[(5-chlorothiophen-2-yl)methyl]-3-fluoro-N-methyl-4-nitrobenzamide
CID 62680930
4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-(2-pyridin-3-ylethyl)benzamide
CID 126962513

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-(pyridin-4-ylmethyl)benzamide?
The IUPAC name of 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) is 4-[4-[2-(5-chlorothiophen-2-yl)ethylsulfonylamino]-5-oxo-2H-pyrrol-1-yl]-3-fluoro-N-methyl-N-(pyridin-4-ylmethyl)benzamide.
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-(pyridin-4-ylmethyl)benzamide?
The canonical SMILES for 4-[4-[2-(5-chlorothiophen-2-yl)ethylsulfonylamino]-5-oxo-2H-pyrrol-1-yl]-3-fluoro-N-methyl-N-(pyridin-4-ylmethyl)benzamide is CN(Cc1ccncc1)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-(pyridin-4-ylmethyl)benzamide?
The InChIKey is BVOBBFMYZDYVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O4S2/c1-29(15-16-6-10-27-11-7-16)23(31)17-2-4-21(19(26)14-17)30-12-8-20(24(30)32)28-36(33,34)13-9-18-3-5-22(25)35-18/h2-8,10-11,14,28H,9,12-13,15H2,1H3.
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-(pyridin-4-ylmethyl)benzamide?
4-[4-[2-(5-chlorothiophen-2-yl)ethylsulfonylamino]-5-oxo-2H-pyrrol-1-yl]-3-fluoro-N-methyl-N-(pyridin-4-ylmethyl)benzamide has a molecular weight of 549.05 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 6 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-(pyridin-4-ylmethyl)benzamide is sourced from PubChem (CID 90768475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).