4-[[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]sulfonylamino]-3-fluorobenzoic acid

C27H26Cl2FN3O6S — CID 171357167

About 4-[[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]sulfonylamino]-3-fluorobenzoic acid

4-[[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]sulfonylamino]-3-fluorobenzoic acid (PubChem CID 171357167) has the molecular formula C27H26Cl2FN3O6S and a molecular weight of 610.49 g/mol. Its IUPAC name is 4-[[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]sulfonylamino]-3-fluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]sulfonylamino]-3-fluorobenzoic acid
• PubChem CID: 171357167
• Molecular Formula: C27H26Cl2FN3O6S
• Molecular Weight: 610.49 g/mol
• Exact Mass: 609.09
• IUPAC Name: 4-[[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]sulfonylamino]-3-fluorobenzoic acid
• SMILES: O=C(O)c1ccc(NS(=O)(=O)N2[C@@H]3CC[C@H]2CC(OCc2c(-c4c(Cl)cccc4Cl)noc2C2CC2)C3)c(F)c1
• InChI: InChI=1S/C27H26Cl2FN3O6S/c28-20-2-1-3-21(29)24(20)25-19(26(39-31-25)14-4-5-14)13-38-18-11-16-7-8-17(12-18)33(16)40(36,37)32-23-9-6-15(27(34)35)10-22(23)30/h1-3,6,9-10,14,16-18,32H,4-5,7-8,11-13H2,(H,34,35)/t16-,17+,18?
• InChIKey: ZQMKHXSMAPZBTD-JWTNVVGKSA-N
• XLogP: 6.23
• TPSA: 121.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.49
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]sulfonylamino]-3-fluorobenzoic acid?

The IUPAC name of 4-[[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]sulfonylamino]-3-fluorobenzoic acid (CID 171357167) is 4-[[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]sulfonylamino]-3-fluorobenzoic acid.

What is the SMILES notation for 4-[[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]sulfonylamino]-3-fluorobenzoic acid?

The canonical SMILES for 4-[[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]sulfonylamino]-3-fluorobenzoic acid is O=C(O)c1ccc(NS(=O)(=O)N2[C@@H]3CC[C@H]2CC(OCc2c(-c4c(Cl)cccc4Cl)noc2C2CC2)C3)c(F)c1.

What is the InChIKey of 4-[[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]sulfonylamino]-3-fluorobenzoic acid?

The InChIKey is ZQMKHXSMAPZBTD-JWTNVVGKSA-N. The full InChI is InChI=1S/C27H26Cl2FN3O6S/c28-20-2-1-3-21(29)24(20)25-19(26(39-31-25)14-4-5-14)13-38-18-11-16-7-8-17(12-18)33(16)40(36,37)32-23-9-6-15(27(34)35)10-22(23)30/h1-3,6,9-10,14,16-18,32H,4-5,7-8,11-13H2,(H,34,35)/t16-,17+,18?.

What are the key properties of 4-[[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]sulfonylamino]-3-fluorobenzoic acid?

4-[[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]sulfonylamino]-3-fluorobenzoic acid has a molecular weight of 610.49 g/mol, XLogP of 6.23, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R,5S)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]sulfonylamino]-3-fluorobenzoic acid is sourced from PubChem (CID 171357167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).