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

C22H23ClFN5O3S2 — CID 91578890

IUPAC2-(5-chlorothiophen-2-yl)-N-[1-[4-[2-[(dimethylamino)methyl]-1H-imidazol-5-yl]-2-fluorophenyl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide
SMILESCN(C)Cc1ncc(-c2ccc(N3CC=C(NS(=O)(=O)CCc4ccc(Cl)s4)C3=O)c(F)c2)[nH]1
InChIInChI=1S/C22H23ClFN5O3S2/c1-28(2)13-21-25-12-18(26-21)14-3-5-19(16(24)11-14)29-9-7-17(22(29)30)27-34(31,32)10-8-15-4-6-20(23)33-15/h3-7,11-12,27H,8-10,13H2,1-2H3,(H,25,26)
InChIKeyONYDREBXALPORV-UHFFFAOYSA-N
MW524.04 g/mol
LogP3.38
Rot. Bonds9

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

2-(5-chlorothiophen-2-yl)-N-[1-[4-[2-[(dimethylamino)methyl]-1H-imidazol-5-yl]-2-fluorophenyl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide (PubChem CID 91578890) has the molecular formula C22H23ClFN5O3S2 and a molecular weight of 524.04 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-N-[1-[4-[2-[(dimethylamino)methyl]-1H-imidazol-5-yl]-2-fluorophenyl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)-N-[1-[4-[2-[(dimethylamino)methyl]-1H-imidazol-5-yl]-2-fluorophenyl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide
PubChem CID91578890
Molecular FormulaC22H23ClFN5O3S2
Molecular Weight524.04 g/mol
Exact Mass523.09
IUPAC Name2-(5-chlorothiophen-2-yl)-N-[1-[4-[2-[(dimethylamino)methyl]-1H-imidazol-5-yl]-2-fluorophenyl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide
SMILESCN(C)Cc1ncc(-c2ccc(N3CC=C(NS(=O)(=O)CCc4ccc(Cl)s4)C3=O)c(F)c2)[nH]1
InChIInChI=1S/C22H23ClFN5O3S2/c1-28(2)13-21-25-12-18(26-21)14-3-5-19(16(24)11-14)29-9-7-17(22(29)30)27-34(31,32)10-8-15-4-6-20(23)33-15/h3-7,11-12,27H,8-10,13H2,1-2H3,(H,25,26)
InChIKeyONYDREBXALPORV-UHFFFAOYSA-N
XLogP3.38
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.04
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(5S)-5-[3-chloro-5-(5-phenyl-1H-imidazol-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 73775623
3-chloro-N-[3-methylsulfanyl-1-(5-phenyl-1H-imidazol-2-yl)propyl]thiophene-2-carboxamide
CID 54587699
4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-[2-(5-methyl-1H-imidazol-4-yl)ethyl]benzamide
CID 126962500
N-[4-(1H-Benzimidazol-2-yl)phenyl]-2-[[(5-chloro-2-thienyl)sulfonyl]methylamino]acetamide
CID 17538378
(2R)-N-(3-chloro-4-fluoro-phenyl)-2-[5-(1-methylimidazol-4-yl)-2-thienyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 155421626
(2S)-N-(3-chloro-4-fluoro-phenyl)-2-[5-(1-methylimidazol-4-yl)-2-thienyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 155421628
2-[(2S)-2-[5-(2-chlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 96522143
4-[3-[[(E)-2-(5-chlorothiophen-2-yl)prop-1-enyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-N-methylbenzamide
CID 11273033
4-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-[2-(5-methyl-1H-imidazol-4-yl)ethyl]benzamide
CID 11455837
4-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-N-methylbenzamide
CID 11467005
4-[3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-N-methylbenzamide
CID 69447203
4-[3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluoro-N-methyl-N-[2-(5-methyl-1H-imidazol-4-yl)ethyl]benzamide
CID 69447211

Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-N-[1-[4-[2-[(dimethylamino)methyl]-1H-imidazol-5-yl]-2-fluorophenyl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide?
The IUPAC name of 2-(5-chlorothiophen-2-yl)-N-[1-[4-[2-[(dimethylamino)methyl]-1H-imidazol-5-yl]-2-fluorophenyl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide (CID 91578890) is 2-(5-chlorothiophen-2-yl)-N-[1-[4-[2-[(dimethylamino)methyl]-1H-imidazol-5-yl]-2-fluorophenyl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-N-[1-[4-[2-[(dimethylamino)methyl]-1H-imidazol-5-yl]-2-fluorophenyl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)-N-[1-[4-[2-[(dimethylamino)methyl]-1H-imidazol-5-yl]-2-fluorophenyl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide is CN(C)Cc1ncc(-c2ccc(N3CC=C(NS(=O)(=O)CCc4ccc(Cl)s4)C3=O)c(F)c2)[nH]1.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)-N-[1-[4-[2-[(dimethylamino)methyl]-1H-imidazol-5-yl]-2-fluorophenyl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide?
The InChIKey is ONYDREBXALPORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN5O3S2/c1-28(2)13-21-25-12-18(26-21)14-3-5-19(16(24)11-14)29-9-7-17(22(29)30)27-34(31,32)10-8-15-4-6-20(23)33-15/h3-7,11-12,27H,8-10,13H2,1-2H3,(H,25,26).
What are the key properties of 2-(5-chlorothiophen-2-yl)-N-[1-[4-[2-[(dimethylamino)methyl]-1H-imidazol-5-yl]-2-fluorophenyl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide?
2-(5-chlorothiophen-2-yl)-N-[1-[4-[2-[(dimethylamino)methyl]-1H-imidazol-5-yl]-2-fluorophenyl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide has a molecular weight of 524.04 g/mol, XLogP of 3.38, 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-[4-[2-[(dimethylamino)methyl]-1H-imidazol-5-yl]-2-fluorophenyl]-5-oxo-2H-pyrrol-4-yl]ethanesulfonamide is sourced from PubChem (CID 91578890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).