3-[(5-cyano-4-fluoro-2-pyrrol-1-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid

C22H17FN2O4S — CID 167593517

IUPAC3-[(5-cyano-4-fluoro-2-pyrrol-1-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid
SMILESN#Cc1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-n2cccc2)cc1F
InChIInChI=1S/C22H17FN2O4S/c23-19-11-20(25-7-1-2-8-25)17(9-16(19)12-24)13-30(28,29)21-10-15(22(26)27)5-6-18(21)14-3-4-14/h1-2,5-11,14H,3-4,13H2,(H,26,27)
InChIKeyISRAAZYECVDQQT-UHFFFAOYSA-N
MW424.45 g/mol
LogP4.04
Rot. Bonds6

About 3-[(5-cyano-4-fluoro-2-pyrrol-1-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid

3-[(5-cyano-4-fluoro-2-pyrrol-1-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid (PubChem CID 167593517) has the molecular formula C22H17FN2O4S and a molecular weight of 424.45 g/mol. Its IUPAC name is 3-[(5-cyano-4-fluoro-2-pyrrol-1-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid.

Molecular Properties

Compound Name3-[(5-cyano-4-fluoro-2-pyrrol-1-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid
PubChem CID167593517
Molecular FormulaC22H17FN2O4S
Molecular Weight424.45 g/mol
Exact Mass424.09
IUPAC Name3-[(5-cyano-4-fluoro-2-pyrrol-1-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid
SMILESN#Cc1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-n2cccc2)cc1F
InChIInChI=1S/C22H17FN2O4S/c23-19-11-20(25-7-1-2-8-25)17(9-16(19)12-24)13-30(28,29)21-10-15(22(26)27)5-6-18(21)14-3-4-14/h1-2,5-11,14H,3-4,13H2,(H,26,27)
InChIKeyISRAAZYECVDQQT-UHFFFAOYSA-N
XLogP4.04
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[(E)-2-cyano-2-(4-fluorophenyl)sulfonylethenyl]pyrrol-1-yl]sulfonylbenzoic acid
CID 44607956
2-Fluoro-3-[2-[1-(4-fluorophenyl)-2-methyl-4-(3-methylsulfonylphenyl)pyrrol-3-yl]ethyl]benzoic acid
CID 68806268
4-[(Z)-1-cyano-2-[1-[(4-fluorophenyl)methyl]-6-methylsulfonylindol-3-yl]ethenyl]benzoic acid
CID 117976077
4-[1-Cyano-2-[1-[(4-fluorophenyl)methyl]-6-methylsulfonylindol-3-yl]ethenyl]benzoic acid
CID 123631625
3-[2-[3-[2-(3,5-Difluorophenyl)sulfonylethyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid
CID 146907504
4-Cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 155271215
3-[[5-Cyano-2-(3-fluoro-2-pyridinyl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 155271265
4-Cyclopropyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 155271369
3-[(5-Cyano-4-fluoro-2-pyrrol-1-ylphenyl)sulfamoyl]-4-cyclopropylbenzoic acid
CID 155271396
3-[[5-Cyano-4-fluoro-2-(1,3-thiazol-2-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 155271606
3-[(5-Cyano-4-fluoro-2-pyridin-2-ylphenyl)sulfamoyl]-4-cyclopropylbenzoic acid
CID 155272047
3-(5-Cyano-4-fluoro-2-pyrrol-1-ylanilino)sulfanyl-4-cyclopropylbenzoic acid
CID 155279891

Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyano-4-fluoro-2-pyrrol-1-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid?
The IUPAC name of 3-[(5-cyano-4-fluoro-2-pyrrol-1-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid (CID 167593517) is 3-[(5-cyano-4-fluoro-2-pyrrol-1-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid.
What is the SMILES notation for 3-[(5-cyano-4-fluoro-2-pyrrol-1-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid?
The canonical SMILES for 3-[(5-cyano-4-fluoro-2-pyrrol-1-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid is N#Cc1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-n2cccc2)cc1F.
What is the InChIKey of 3-[(5-cyano-4-fluoro-2-pyrrol-1-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid?
The InChIKey is ISRAAZYECVDQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O4S/c23-19-11-20(25-7-1-2-8-25)17(9-16(19)12-24)13-30(28,29)21-10-15(22(26)27)5-6-18(21)14-3-4-14/h1-2,5-11,14H,3-4,13H2,(H,26,27).
What are the key properties of 3-[(5-cyano-4-fluoro-2-pyrrol-1-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid?
3-[(5-cyano-4-fluoro-2-pyrrol-1-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid has a molecular weight of 424.45 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-cyano-4-fluoro-2-pyrrol-1-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid is sourced from PubChem (CID 167593517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).