2-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]amino]quinoxaline-6-sulfonamide

C30H30F3N5O5S — CID 155306202

About 2-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]amino]quinoxaline-6-sulfonamide

2-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]amino]quinoxaline-6-sulfonamide (PubChem CID 155306202) has the molecular formula C30H30F3N5O5S and a molecular weight of 629.66 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]amino]quinoxaline-6-sulfonamide.

Molecular Properties

• Compound Name: 2-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]amino]quinoxaline-6-sulfonamide
• PubChem CID: 155306202
• Molecular Formula: C30H30F3N5O5S
• Molecular Weight: 629.66 g/mol
• Exact Mass: 629.19
• IUPAC Name: 2-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]amino]quinoxaline-6-sulfonamide
• SMILES: NS(=O)(=O)c1ccc2nc(NC3C4CCC3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)cnc2c1
• InChI: InChI=1S/C30H30F3N5O5S/c31-30(32,33)42-25-4-2-1-3-21(25)28-22(29(43-38-28)16-5-6-16)15-41-19-11-17-7-8-18(12-19)27(17)37-26-14-35-24-13-20(44(34,39)40)9-10-23(24)36-26/h1-4,9-10,13-14,16-19,27H,5-8,11-12,15H2,(H,36,37)(H2,34,39,40)
• InChIKey: IXXOYVDVFZOFOY-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 142.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.66
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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]amino]quinoxaline-6-sulfonamide?

The IUPAC name of 2-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]amino]quinoxaline-6-sulfonamide (CID 155306202) is 2-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]amino]quinoxaline-6-sulfonamide.

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]amino]quinoxaline-6-sulfonamide?

The canonical SMILES for 2-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]amino]quinoxaline-6-sulfonamide is NS(=O)(=O)c1ccc2nc(NC3C4CCC3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)cnc2c1.

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]amino]quinoxaline-6-sulfonamide?

The InChIKey is IXXOYVDVFZOFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N5O5S/c31-30(32,33)42-25-4-2-1-3-21(25)28-22(29(43-38-28)16-5-6-16)15-41-19-11-17-7-8-18(12-19)27(17)37-26-14-35-24-13-20(44(34,39)40)9-10-23(24)36-26/h1-4,9-10,13-14,16-19,27H,5-8,11-12,15H2,(H,36,37)(H2,34,39,40).

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]amino]quinoxaline-6-sulfonamide?

2-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]amino]quinoxaline-6-sulfonamide has a molecular weight of 629.66 g/mol, XLogP of 5.89, 9 rotatable bonds, 2 hydrogen bond donors, and 9 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]amino]quinoxaline-6-sulfonamide is sourced from PubChem (CID 155306202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).