(2-sulfamoylcyclopentyl) 4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoate

C31H30Cl2FN3O7S — CID 139345336

About (2-sulfamoylcyclopentyl) 4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoate

(2-sulfamoylcyclopentyl) 4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoate (PubChem CID 139345336) has the molecular formula C31H30Cl2FN3O7S and a molecular weight of 678.57 g/mol. Its IUPAC name is (2-sulfamoylcyclopentyl) 4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoate.

Molecular Properties

• Compound Name: (2-sulfamoylcyclopentyl) 4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoate
• PubChem CID: 139345336
• Molecular Formula: C31H30Cl2FN3O7S
• Molecular Weight: 678.57 g/mol
• Exact Mass: 677.12
• IUPAC Name: (2-sulfamoylcyclopentyl) 4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoate
• SMILES: NS(=O)(=O)C1CCCC1OC(=O)c1ccc(N2C(=O)[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc1F
• InChI: InChI=1S/C31H30Cl2FN3O7S/c32-21-3-1-4-22(33)27(21)28-20(29(44-36-28)15-7-8-15)14-42-25-13-17-11-19(25)30(38)37(17)16-9-10-18(23(34)12-16)31(39)43-24-5-2-6-26(24)45(35,40)41/h1,3-4,9-10,12,15,17,19,24-26H,2,5-8,11,13-14H2,(H2,35,40,41)/t17-,19+,24?,25+,26?/m0/s1
• InChIKey: HSMPNOSTRRTOND-ZFXLIMPQSA-N
• XLogP: 5.74
• TPSA: 142.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.57
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2-sulfamoylcyclopentyl) 4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoate?

The IUPAC name of (2-sulfamoylcyclopentyl) 4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoate (CID 139345336) is (2-sulfamoylcyclopentyl) 4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoate.

What is the SMILES notation for (2-sulfamoylcyclopentyl) 4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoate?

The canonical SMILES for (2-sulfamoylcyclopentyl) 4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoate is NS(=O)(=O)C1CCCC1OC(=O)c1ccc(N2C(=O)[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc1F.

What is the InChIKey of (2-sulfamoylcyclopentyl) 4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoate?

The InChIKey is HSMPNOSTRRTOND-ZFXLIMPQSA-N. The full InChI is InChI=1S/C31H30Cl2FN3O7S/c32-21-3-1-4-22(33)27(21)28-20(29(44-36-28)15-7-8-15)14-42-25-13-17-11-19(25)30(38)37(17)16-9-10-18(23(34)12-16)31(39)43-24-5-2-6-26(24)45(35,40)41/h1,3-4,9-10,12,15,17,19,24-26H,2,5-8,11,13-14H2,(H2,35,40,41)/t17-,19+,24?,25+,26?/m0/s1.

What are the key properties of (2-sulfamoylcyclopentyl) 4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoate?

(2-sulfamoylcyclopentyl) 4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoate has a molecular weight of 678.57 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2-sulfamoylcyclopentyl) 4-[(1S,4R,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-fluorobenzoate is sourced from PubChem (CID 139345336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).