[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-methoxyphenyl)-2-oxoethyl]sulfamoyl]benzoate hydroxide

C41H43Cl2F2N3O10S — CID 161331756

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-methoxyphenyl)-2-oxoethyl]sulfamoyl]benzoate hydroxide

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-methoxyphenyl)-2-oxoethyl]sulfamoyl]benzoate hydroxide (PubChem CID 161331756) has the molecular formula C41H43Cl2F2N3O10S and a molecular weight of 878.78 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-methoxyphenyl)-2-oxoethyl]sulfamoyl]benzoate hydroxide.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-methoxyphenyl)-2-oxoethyl]sulfamoyl]benzoate hydroxide
• PubChem CID: 161331756
• Molecular Formula: C41H43Cl2F2N3O10S
• Molecular Weight: 878.78 g/mol
• Exact Mass: 877.20
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-methoxyphenyl)-2-oxoethyl]sulfamoyl]benzoate hydroxide
• SMILES: COc1ccc(C(NS(=O)(=O)c2cccc(C(=O)O[C@@H](Cc3c(Cl)c[nH+]cc3Cl)c3ccc(OC(F)F)c(OCC4CC4)c3)c2)C(=O)O[C@H]2CN3CCC2CC3)cc1.[OH-]
• InChI: InChI=1S/C41H41Cl2F2N3O9S.H2O/c1-53-29-10-7-26(8-11-29)38(40(50)56-37-22-48-15-13-25(37)14-16-48)47-58(51,52)30-4-2-3-28(17-30)39(49)55-35(19-31-32(42)20-46-21-33(31)43)27-9-12-34(57-41(44)45)36(18-27)54-23-24-5-6-24;/h2-4,7-12,17-18,20-21,24-25,35,37-38,41,47H,5-6,13-16,19,22-23H2,1H3;1H2/t35-,37-,38?;/m0./s1
• InChIKey: IBZPQCDTJJLHOJ-NDXUVRJCSA-N
• XLogP: 6.83
• TPSA: 173.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.78
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-methoxyphenyl)-2-oxoethyl]sulfamoyl]benzoate hydroxide?

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-methoxyphenyl)-2-oxoethyl]sulfamoyl]benzoate hydroxide (CID 161331756) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-methoxyphenyl)-2-oxoethyl]sulfamoyl]benzoate hydroxide.

What is the SMILES notation for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-methoxyphenyl)-2-oxoethyl]sulfamoyl]benzoate hydroxide?

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-methoxyphenyl)-2-oxoethyl]sulfamoyl]benzoate hydroxide is COc1ccc(C(NS(=O)(=O)c2cccc(C(=O)O[C@@H](Cc3c(Cl)c[nH+]cc3Cl)c3ccc(OC(F)F)c(OCC4CC4)c3)c2)C(=O)O[C@H]2CN3CCC2CC3)cc1.[OH-].

What is the InChIKey of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-methoxyphenyl)-2-oxoethyl]sulfamoyl]benzoate hydroxide?

The InChIKey is IBZPQCDTJJLHOJ-NDXUVRJCSA-N. The full InChI is InChI=1S/C41H41Cl2F2N3O9S.H2O/c1-53-29-10-7-26(8-11-29)38(40(50)56-37-22-48-15-13-25(37)14-16-48)47-58(51,52)30-4-2-3-28(17-30)39(49)55-35(19-31-32(42)20-46-21-33(31)43)27-9-12-34(57-41(44)45)36(18-27)54-23-24-5-6-24;/h2-4,7-12,17-18,20-21,24-25,35,37-38,41,47H,5-6,13-16,19,22-23H2,1H3;1H2/t35-,37-,38?;/m0./s1.

What are the key properties of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-methoxyphenyl)-2-oxoethyl]sulfamoyl]benzoate hydroxide?

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-methoxyphenyl)-2-oxoethyl]sulfamoyl]benzoate hydroxide has a molecular weight of 878.78 g/mol, XLogP of 6.83, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-methoxyphenyl)-2-oxoethyl]sulfamoyl]benzoate hydroxide is sourced from PubChem (CID 161331756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).