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

C23H22FN3O4S — CID 70335310

IUPAC4-cyano-5-ethyl-3-[4-[2-[(2-fluorophenyl)sulfonylamino]ethyl]phenyl]-1-methylpyrrole-2-carboxylic acid
SMILESCCc1c(C#N)c(-c2ccc(CCNS(=O)(=O)c3ccccc3F)cc2)c(C(=O)O)n1C
InChIInChI=1S/C23H22FN3O4S/c1-3-19-17(14-25)21(22(23(28)29)27(19)2)16-10-8-15(9-11-16)12-13-26-32(30,31)20-7-5-4-6-18(20)24/h4-11,26H,3,12-13H2,1-2H3,(H,28,29)
InChIKeyFUWVXLCCEPDXJA-UHFFFAOYSA-N
MW455.51 g/mol
LogP3.48
Rot. Bonds8

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

4-cyano-5-ethyl-3-[4-[2-[(2-fluorophenyl)sulfonylamino]ethyl]phenyl]-1-methylpyrrole-2-carboxylic acid (PubChem CID 70335310) 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-[(2-fluorophenyl)sulfonylamino]ethyl]phenyl]-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-cyano-5-ethyl-3-[4-[2-[(2-fluorophenyl)sulfonylamino]ethyl]phenyl]-1-methylpyrrole-2-carboxylic acid
PubChem CID70335310
Molecular FormulaC23H22FN3O4S
Molecular Weight455.51 g/mol
Exact Mass455.13
IUPAC Name4-cyano-5-ethyl-3-[4-[2-[(2-fluorophenyl)sulfonylamino]ethyl]phenyl]-1-methylpyrrole-2-carboxylic acid
SMILESCCc1c(C#N)c(-c2ccc(CCNS(=O)(=O)c3ccccc3F)cc2)c(C(=O)O)n1C
InChIInChI=1S/C23H22FN3O4S/c1-3-19-17(14-25)21(22(23(28)29)27(19)2)16-10-8-15(9-11-16)12-13-26-32(30,31)20-7-5-4-6-18(20)24/h4-11,26H,3,12-13H2,1-2H3,(H,28,29)
InChIKeyFUWVXLCCEPDXJA-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-cyano-5-ethyl-3-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]phenyl]-1-methylpyrrole-2-carboxylic acid
CID 70335308
ethyl 3-[4-[2-(benzenesulfonamido)ethyl]phenyl]-4-cyano-5-ethyl-1-methylpyrrole-2-carboxylate
CID 70335197
4-cyano-5-ethyl-3-[4-(2-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylic acid
CID 70334769
4-cyano-5-ethyl-1-methyl-3-(4-phenoxyphenyl)pyrrole-2-carboxylic acid
CID 70334453
ethyl 4-cyano-5-ethyl-3-[4-[(2-fluorophenyl)methyl]phenyl]-1-methylpyrrole-2-carboxylate
CID 69021036
4-cyano-3-[4-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]phenyl]-5-ethyl-1-methylpyrrole-2-carboxylic acid
CID 69053965
N-[2-[4-(dimethylamino)phenyl]ethyl]-2-fluorobenzenesulfonamide
CID 16890415
4-cyano-5-ethyl-1-methyl-3-[4-[3-(propan-2-ylsulfonylamino)-2,3-dihydropyridin-2-yl]phenyl]pyrrole-2-carboxylic acid
CID 71016436
4-cyano-3-[4-[2-(methanesulfonamido)ethyl]phenyl]-1-methylpyrrole-2-carboxylic acid;ethane
CID 143040290
ethyl 4-cyano-5-ethyl-3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-methylpyrrole-2-carboxylate
CID 69060318
4-fluoro-3-(2-phenylethylsulfamoyl)benzoic acid
CID 3490945
2-cyano-N-(2-phenylethyl)benzenesulfonamide
CID 3500877

Frequently Asked Questions

What is the IUPAC name of 4-cyano-5-ethyl-3-[4-[2-[(2-fluorophenyl)sulfonylamino]ethyl]phenyl]-1-methylpyrrole-2-carboxylic acid?
The IUPAC name of 4-cyano-5-ethyl-3-[4-[2-[(2-fluorophenyl)sulfonylamino]ethyl]phenyl]-1-methylpyrrole-2-carboxylic acid (CID 70335310) is 4-cyano-5-ethyl-3-[4-[2-[(2-fluorophenyl)sulfonylamino]ethyl]phenyl]-1-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-cyano-5-ethyl-3-[4-[2-[(2-fluorophenyl)sulfonylamino]ethyl]phenyl]-1-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-cyano-5-ethyl-3-[4-[2-[(2-fluorophenyl)sulfonylamino]ethyl]phenyl]-1-methylpyrrole-2-carboxylic acid is CCc1c(C#N)c(-c2ccc(CCNS(=O)(=O)c3ccccc3F)cc2)c(C(=O)O)n1C.
What is the InChIKey of 4-cyano-5-ethyl-3-[4-[2-[(2-fluorophenyl)sulfonylamino]ethyl]phenyl]-1-methylpyrrole-2-carboxylic acid?
The InChIKey is FUWVXLCCEPDXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O4S/c1-3-19-17(14-25)21(22(23(28)29)27(19)2)16-10-8-15(9-11-16)12-13-26-32(30,31)20-7-5-4-6-18(20)24/h4-11,26H,3,12-13H2,1-2H3,(H,28,29).
What are the key properties of 4-cyano-5-ethyl-3-[4-[2-[(2-fluorophenyl)sulfonylamino]ethyl]phenyl]-1-methylpyrrole-2-carboxylic acid?
4-cyano-5-ethyl-3-[4-[2-[(2-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-[(2-fluorophenyl)sulfonylamino]ethyl]phenyl]-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 70335310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).