4-cyclopropyl-3-[[4-fluoro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoic acid

C24H20FN3O5S — CID 155271423

IUPAC4-cyclopropyl-3-[[4-fluoro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoic acid
SMILESCc1oncc1-c1cc(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-n2cccc2)cc1F
InChIInChI=1S/C24H20FN3O5S/c1-14-19(13-26-33-14)18-11-21(22(12-20(18)25)28-8-2-3-9-28)27-34(31,32)23-10-16(24(29)30)6-7-17(23)15-4-5-15/h2-3,6-13,15,27H,4-5H2,1H3,(H,29,30)
InChIKeyNVFCJAKQEMQBET-UHFFFAOYSA-N
MW481.51 g/mol
LogP4.96
Rot. Bonds7

About 4-cyclopropyl-3-[[4-fluoro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoic acid

4-cyclopropyl-3-[[4-fluoro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoic acid (PubChem CID 155271423) has the molecular formula C24H20FN3O5S and a molecular weight of 481.51 g/mol. Its IUPAC name is 4-cyclopropyl-3-[[4-fluoro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-cyclopropyl-3-[[4-fluoro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoic acid
PubChem CID155271423
Molecular FormulaC24H20FN3O5S
Molecular Weight481.51 g/mol
Exact Mass481.11
IUPAC Name4-cyclopropyl-3-[[4-fluoro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoic acid
SMILESCc1oncc1-c1cc(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-n2cccc2)cc1F
InChIInChI=1S/C24H20FN3O5S/c1-14-19(13-26-33-14)18-11-21(22(12-20(18)25)28-8-2-3-9-28)27-34(31,32)23-10-16(24(29)30)6-7-17(23)15-4-5-15/h2-3,6-13,15,27H,4-5H2,1H3,(H,29,30)
InChIKeyNVFCJAKQEMQBET-UHFFFAOYSA-N
XLogP4.96
TPSA114.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[[4-fluoro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-cyclopropyl-3-[[4-fluoro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoic acid (CID 155271423) is 4-cyclopropyl-3-[[4-fluoro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-cyclopropyl-3-[[4-fluoro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-cyclopropyl-3-[[4-fluoro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoic acid is Cc1oncc1-c1cc(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-n2cccc2)cc1F.
What is the InChIKey of 4-cyclopropyl-3-[[4-fluoro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoic acid?
The InChIKey is NVFCJAKQEMQBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O5S/c1-14-19(13-26-33-14)18-11-21(22(12-20(18)25)28-8-2-3-9-28)27-34(31,32)23-10-16(24(29)30)6-7-17(23)15-4-5-15/h2-3,6-13,15,27H,4-5H2,1H3,(H,29,30).
What are the key properties of 4-cyclopropyl-3-[[4-fluoro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoic acid?
4-cyclopropyl-3-[[4-fluoro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoic acid has a molecular weight of 481.51 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[[4-fluoro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 155271423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).