4-[2-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-2-oxoethyl]sulfonylbutan-2-yl acetate

C33H36Cl2N2O7S — CID 153418793

About 4-[2-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-2-oxoethyl]sulfonylbutan-2-yl acetate

4-[2-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-2-oxoethyl]sulfonylbutan-2-yl acetate (PubChem CID 153418793) has the molecular formula C33H36Cl2N2O7S and a molecular weight of 675.63 g/mol. Its IUPAC name is 4-[2-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-2-oxoethyl]sulfonylbutan-2-yl acetate.

Molecular Properties

• Compound Name: 4-[2-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-2-oxoethyl]sulfonylbutan-2-yl acetate
• PubChem CID: 153418793
• Molecular Formula: C33H36Cl2N2O7S
• Molecular Weight: 675.63 g/mol
• Exact Mass: 674.16
• IUPAC Name: 4-[2-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-2-oxoethyl]sulfonylbutan-2-yl acetate
• SMILES: CC(=O)OC(C)CCS(=O)(=O)CC(=O)c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc1
• InChI: InChI=1S/C33H36Cl2N2O7S/c1-19(43-20(2)38)12-13-45(40,41)18-29(39)21-8-10-24(11-9-21)37-16-23-14-25(37)15-30(23)42-17-26-32(36-44-33(26)22-6-7-22)31-27(34)4-3-5-28(31)35/h3-5,8-11,19,22-23,25,30H,6-7,12-18H2,1-2H3/t19?,23-,25-,30+/m0/s1
• InChIKey: GAJHADFBWHYHKG-IFNZWHRJSA-N
• XLogP: 6.65
• TPSA: 116.01 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.63
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[2-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-2-oxoethyl]sulfonylbutan-2-yl acetate (CID 153418793) is 4-[2-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-2-oxoethyl]sulfonylbutan-2-yl acetate.

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

The canonical SMILES for 4-[2-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-2-oxoethyl]sulfonylbutan-2-yl acetate is CC(=O)OC(C)CCS(=O)(=O)CC(=O)c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc1.

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

The InChIKey is GAJHADFBWHYHKG-IFNZWHRJSA-N. The full InChI is InChI=1S/C33H36Cl2N2O7S/c1-19(43-20(2)38)12-13-45(40,41)18-29(39)21-8-10-24(11-9-21)37-16-23-14-25(37)15-30(23)42-17-26-32(36-44-33(26)22-6-7-22)31-27(34)4-3-5-28(31)35/h3-5,8-11,19,22-23,25,30H,6-7,12-18H2,1-2H3/t19?,23-,25-,30+/m0/s1.

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

4-[2-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-2-oxoethyl]sulfonylbutan-2-yl acetate has a molecular weight of 675.63 g/mol, XLogP of 6.65, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-2-oxoethyl]sulfonylbutan-2-yl acetate is sourced from PubChem (CID 153418793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).