4-cyano-5-ethyl-3-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]phenyl]-1-methylpyrrole-2-carboxylic acid

C23H22FN3O4S — CID 70335308

IUPAC4-cyano-5-ethyl-3-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]phenyl]-1-methylpyrrole-2-carboxylic acid
SMILESCCc1c(C#N)c(-c2ccc(CCNS(=O)(=O)c3ccc(F)cc3)cc2)c(C(=O)O)n1C
InChIInChI=1S/C23H22FN3O4S/c1-3-20-19(14-25)21(22(23(28)29)27(20)2)16-6-4-15(5-7-16)12-13-26-32(30,31)18-10-8-17(24)9-11-18/h4-11,26H,3,12-13H2,1-2H3,(H,28,29)
InChIKeyPDBQXLNRAFSKSB-UHFFFAOYSA-N
MW455.51 g/mol
LogP3.48
Rot. Bonds8

About 4-cyano-5-ethyl-3-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]phenyl]-1-methylpyrrole-2-carboxylic acid

4-cyano-5-ethyl-3-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]phenyl]-1-methylpyrrole-2-carboxylic acid (PubChem CID 70335308) has the molecular formula C23H22FN3O4S and a molecular weight of 455.51 g/mol. Its IUPAC name is 4-cyano-5-ethyl-3-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]phenyl]-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-cyano-5-ethyl-3-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]phenyl]-1-methylpyrrole-2-carboxylic acid
PubChem CID70335308
Molecular FormulaC23H22FN3O4S
Molecular Weight455.51 g/mol
Exact Mass455.13
IUPAC Name4-cyano-5-ethyl-3-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]phenyl]-1-methylpyrrole-2-carboxylic acid
SMILESCCc1c(C#N)c(-c2ccc(CCNS(=O)(=O)c3ccc(F)cc3)cc2)c(C(=O)O)n1C
InChIInChI=1S/C23H22FN3O4S/c1-3-20-19(14-25)21(22(23(28)29)27(20)2)16-6-4-15(5-7-16)12-13-26-32(30,31)18-10-8-17(24)9-11-18/h4-11,26H,3,12-13H2,1-2H3,(H,28,29)
InChIKeyPDBQXLNRAFSKSB-UHFFFAOYSA-N
XLogP3.48
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-cyano-5-ethyl-3-[4-[2-[(2-fluorophenyl)sulfonylamino]ethyl]phenyl]-1-methylpyrrole-2-carboxylic acid
CID 70335310
ethyl 3-[4-[2-(benzenesulfonamido)ethyl]phenyl]-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate
CID 70335197
4-cyano-5-ethyl-1-methyl-3-(4-phenoxyphenyl)pyrrole-2-carboxylic acid
CID 70334453
4-acetyl-N-[2-(4-fluorophenyl)ethyl]benzenesulfonamide
CID 7510309
4-cyano-3-[4-[2-(methanesulfonamido)ethyl]phenyl]-1-methylpyrrole-2-carboxylic acid;ethane
CID 143040290
N-[2-(4-butanoylphenyl)ethyl]-4-fluorobenzenesulfonamide
CID 70422383
4-fluoro-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzenesulfonamide
CID 16890263
4-bromo-N-[2-(4-fluorophenyl)ethyl]benzenesulfonamide
CID 1320970
N-[2-[(4-ethylphenyl)sulfonylamino]ethyl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 113055795
4-[2-(4-fluorophenyl)ethylsulfamoyl]-N-propan-2-ylbenzamide
CID 109058149
N-[2-(4-fluorophenyl)ethyl]-N-[2-[(4-fluorophenyl)sulfonylamino]ethyl]acetamide
CID 113055789
4-[2-(4-fluorophenyl)ethylsulfamoyl]-N-phenylbenzamide
CID 109061048

Frequently Asked Questions

What is the IUPAC name of 4-cyano-5-ethyl-3-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]phenyl]-1-methylpyrrole-2-carboxylic acid?
The IUPAC name of 4-cyano-5-ethyl-3-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]phenyl]-1-methylpyrrole-2-carboxylic acid (CID 70335308) is 4-cyano-5-ethyl-3-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]phenyl]-1-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-cyano-5-ethyl-3-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]phenyl]-1-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-cyano-5-ethyl-3-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]phenyl]-1-methylpyrrole-2-carboxylic acid is CCc1c(C#N)c(-c2ccc(CCNS(=O)(=O)c3ccc(F)cc3)cc2)c(C(=O)O)n1C.
What is the InChIKey of 4-cyano-5-ethyl-3-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]phenyl]-1-methylpyrrole-2-carboxylic acid?
The InChIKey is PDBQXLNRAFSKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O4S/c1-3-20-19(14-25)21(22(23(28)29)27(20)2)16-6-4-15(5-7-16)12-13-26-32(30,31)18-10-8-17(24)9-11-18/h4-11,26H,3,12-13H2,1-2H3,(H,28,29).
What are the key properties of 4-cyano-5-ethyl-3-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]phenyl]-1-methylpyrrole-2-carboxylic acid?
4-cyano-5-ethyl-3-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]phenyl]-1-methylpyrrole-2-carboxylic acid has a molecular weight of 455.51 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-5-ethyl-3-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]phenyl]-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 70335308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).