4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid

C24H19FN2O4S2 — CID 167632567

IUPAC4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(-c3ccns3)c(F)cc2-n2cccc2)c1
InChIInChI=1S/C24H19FN2O4S2/c25-20-13-21(27-9-1-2-10-27)17(11-19(20)22-7-8-26-32-22)14-33(30,31)23-12-16(24(28)29)5-6-18(23)15-3-4-15/h1-2,5-13,15H,3-4,14H2,(H,28,29)
InChIKeyNZZJJPFMDAXOEV-UHFFFAOYSA-N
MW482.56 g/mol
LogP5.29
Rot. Bonds7

About 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid

4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid (PubChem CID 167632567) has the molecular formula C24H19FN2O4S2 and a molecular weight of 482.56 g/mol. Its IUPAC name is 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid
PubChem CID167632567
Molecular FormulaC24H19FN2O4S2
Molecular Weight482.56 g/mol
Exact Mass482.08
IUPAC Name4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(-c3ccns3)c(F)cc2-n2cccc2)c1
InChIInChI=1S/C24H19FN2O4S2/c25-20-13-21(27-9-1-2-10-27)17(11-19(20)22-7-8-26-32-22)14-33(30,31)23-12-16(24(28)29)5-6-18(23)15-3-4-15/h1-2,5-13,15H,3-4,14H2,(H,28,29)
InChIKeyNZZJJPFMDAXOEV-UHFFFAOYSA-N
XLogP5.29
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.56
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-Cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoic acid
CID 155271433
4-Cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoic acid
CID 155271640
Methyl 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]benzoate
CID 155271704
4-Cyclopropyl-3-[4-fluoro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)anilino]sulfanylbenzoic acid
CID 155280122
3-[2-[(2-Fluorophenyl)methyl-thiophen-2-ylsulfonylamino]ethynyl]-2-pyrrol-1-ylbenzoic acid
CID 162374753
Lithium 2-pyrrol-1-yl-3-[2-[thiophen-2-ylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethynyl]benzoate
CID 162374764
4-cyclopropyl-3-[[2-(4-fluorocyclopenta-1,3-dien-1-yl)-5-(5-methyl-1,2-thiazol-4-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[5-(5-methyl-1,2-thiazol-4-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid;4-cyclopropyl-3-[[2-(1,2-thiazol-3-yl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
CID 167538202
3-[[4-Chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid
CID 167540316
4-Cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid
CID 167568648
4-Cyclopropyl-3-[[4-fluoro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid
CID 167568649
4-Cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid
CID 167568650
4-Ethyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
CID 167587270

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid?
The IUPAC name of 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid (CID 167632567) is 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid.
What is the SMILES notation for 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid?
The canonical SMILES for 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid is O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(-c3ccns3)c(F)cc2-n2cccc2)c1.
What is the InChIKey of 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid?
The InChIKey is NZZJJPFMDAXOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN2O4S2/c25-20-13-21(27-9-1-2-10-27)17(11-19(20)22-7-8-26-32-22)14-33(30,31)23-12-16(24(28)29)5-6-18(23)15-3-4-15/h1-2,5-13,15H,3-4,14H2,(H,28,29).
What are the key properties of 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid?
4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid has a molecular weight of 482.56 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(1,2-thiazol-5-yl)phenyl]methylsulfonyl]benzoic acid is sourced from PubChem (CID 167632567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).