2-(5-chlorothiophen-2-yl)-N-[1-[4-[1-(dimethylamino)propyl]-2-fluorophenyl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide

C21H25ClFN3O3S2 — CID 91035988

IUPAC2-(5-chlorothiophen-2-yl)-N-[1-[4-[1-(dimethylamino)propyl]-2-fluorophenyl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide
SMILESCCC(c1ccc(N2CC=C(NS(=O)(=O)CCc3ccc(Cl)s3)C2=O)c(F)c1)N(C)C
InChIInChI=1S/C21H25ClFN3O3S2/c1-4-18(25(2)3)14-5-7-19(16(23)13-14)26-11-9-17(21(26)27)24-31(28,29)12-10-15-6-8-20(22)30-15/h5-9,13,18,24H,4,10-12H2,1-3H3
InChIKeyMLLAJFSHZZBXCL-UHFFFAOYSA-N
MW486.03 g/mol
LogP3.95
Rot. Bonds9

About 2-(5-chlorothiophen-2-yl)-N-[1-[4-[1-(dimethylamino)propyl]-2-fluorophenyl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide

2-(5-chlorothiophen-2-yl)-N-[1-[4-[1-(dimethylamino)propyl]-2-fluorophenyl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide (PubChem CID 91035988) has the molecular formula C21H25ClFN3O3S2 and a molecular weight of 486.03 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-N-[1-[4-[1-(dimethylamino)propyl]-2-fluorophenyl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)-N-[1-[4-[1-(dimethylamino)propyl]-2-fluorophenyl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide
PubChem CID91035988
Molecular FormulaC21H25ClFN3O3S2
Molecular Weight486.03 g/mol
Exact Mass485.10
IUPAC Name2-(5-chlorothiophen-2-yl)-N-[1-[4-[1-(dimethylamino)propyl]-2-fluorophenyl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide
SMILESCCC(c1ccc(N2CC=C(NS(=O)(=O)CCc3ccc(Cl)s3)C2=O)c(F)c1)N(C)C
InChIInChI=1S/C21H25ClFN3O3S2/c1-4-18(25(2)3)14-5-7-19(16(23)13-14)26-11-9-17(21(26)27)24-31(28,29)12-10-15-6-8-20(22)30-15/h5-9,13,18,24H,4,10-12H2,1-3H3
InChIKeyMLLAJFSHZZBXCL-UHFFFAOYSA-N
XLogP3.95
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.03
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[4-(1-aminoethyl)-2-fluorophenyl]-5-oxo-2H-pyrrol-4-yl]-2-(5-chlorothiophen-2-yl)ethanesulfonamide
CID 90757330
2-(5-chlorothiophen-2-yl)-N-[1-(4-cyano-2-fluorophenyl)-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide
CID 91539648
4-[4-[2-(5-chlorothiophen-2-yl)ethylsulfonylamino]-5-oxo-2H-pyrrol-1-yl]-3-fluorobenzamide
CID 91171182
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-prop-2-enylbenzamide
CID 91467555
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
2-(5-chlorothiophen-2-yl)-N-[1-[2-fluoro-4-(2-nitrophenyl)phenyl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide
CID 90812145
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-[4-[1-(dimethylamino)ethyl]-2,6-difluorophenyl]-5-oxo-2H-pyrrol-4-yl]propane-1-sulfonamide
CID 91091347
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
2-[2-(5-chlorothiophen-2-yl)ethylsulfonylamino]acetic acid
CID 73356503
N-[(5-chlorothiophen-2-yl)methyl]-1-(3,4-difluorophenyl)-N-methylethane-1,2-diamine
CID 61438832

Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-N-[1-[4-[1-(dimethylamino)propyl]-2-fluorophenyl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide?
The IUPAC name of 2-(5-chlorothiophen-2-yl)-N-[1-[4-[1-(dimethylamino)propyl]-2-fluorophenyl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide (CID 91035988) is 2-(5-chlorothiophen-2-yl)-N-[1-[4-[1-(dimethylamino)propyl]-2-fluorophenyl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-N-[1-[4-[1-(dimethylamino)propyl]-2-fluorophenyl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)-N-[1-[4-[1-(dimethylamino)propyl]-2-fluorophenyl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide is CCC(c1ccc(N2CC=C(NS(=O)(=O)CCc3ccc(Cl)s3)C2=O)c(F)c1)N(C)C.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)-N-[1-[4-[1-(dimethylamino)propyl]-2-fluorophenyl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide?
The InChIKey is MLLAJFSHZZBXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN3O3S2/c1-4-18(25(2)3)14-5-7-19(16(23)13-14)26-11-9-17(21(26)27)24-31(28,29)12-10-15-6-8-20(22)30-15/h5-9,13,18,24H,4,10-12H2,1-3H3.
What are the key properties of 2-(5-chlorothiophen-2-yl)-N-[1-[4-[1-(dimethylamino)propyl]-2-fluorophenyl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide?
2-(5-chlorothiophen-2-yl)-N-[1-[4-[1-(dimethylamino)propyl]-2-fluorophenyl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide has a molecular weight of 486.03 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)-N-[1-[4-[1-(dimethylamino)propyl]-2-fluorophenyl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide is sourced from PubChem (CID 91035988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).