2-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]sulfamoyl]benzoic acid

C29H29F3N2O7S — CID 155297892

About 2-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]sulfamoyl]benzoic acid

2-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]sulfamoyl]benzoic acid (PubChem CID 155297892) has the molecular formula C29H29F3N2O7S and a molecular weight of 606.62 g/mol. Its IUPAC name is 2-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]sulfamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]sulfamoyl]benzoic acid
• PubChem CID: 155297892
• Molecular Formula: C29H29F3N2O7S
• Molecular Weight: 606.62 g/mol
• Exact Mass: 606.16
• IUPAC Name: 2-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]sulfamoyl]benzoic acid
• SMILES: O=C(O)c1ccccc1S(=O)(=O)NC1C2CCC1CC(OCc1c(-c3ccccc3OC(F)(F)F)noc1C1CC1)C2
• InChI: InChI=1S/C29H29F3N2O7S/c30-29(31,32)40-23-7-3-1-5-20(23)26-22(27(41-33-26)16-9-10-16)15-39-19-13-17-11-12-18(14-19)25(17)34-42(37,38)24-8-4-2-6-21(24)28(35)36/h1-8,16-19,25,34H,9-15H2,(H,35,36)
• InChIKey: SGEMCKLRBXJYKI-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 127.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.62
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]sulfamoyl]benzoic acid?

The IUPAC name of 2-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]sulfamoyl]benzoic acid (CID 155297892) is 2-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]sulfamoyl]benzoic acid.

What is the SMILES notation for 2-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]sulfamoyl]benzoic acid?

The canonical SMILES for 2-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]sulfamoyl]benzoic acid is O=C(O)c1ccccc1S(=O)(=O)NC1C2CCC1CC(OCc1c(-c3ccccc3OC(F)(F)F)noc1C1CC1)C2.

What is the InChIKey of 2-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]sulfamoyl]benzoic acid?

The InChIKey is SGEMCKLRBXJYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N2O7S/c30-29(31,32)40-23-7-3-1-5-20(23)26-22(27(41-33-26)16-9-10-16)15-39-19-13-17-11-12-18(14-19)25(17)34-42(37,38)24-8-4-2-6-21(24)28(35)36/h1-8,16-19,25,34H,9-15H2,(H,35,36).

What are the key properties of 2-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]sulfamoyl]benzoic acid?

2-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]sulfamoyl]benzoic acid has a molecular weight of 606.62 g/mol, XLogP of 5.87, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 155297892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).