2-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-methylphenyl)-2-oxoethyl]sulfamoyl]-3-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]benzoic acid

C41H42Cl2F2N3O9S+ — CID 90187122

About 2-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-methylphenyl)-2-oxoethyl]sulfamoyl]-3-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]benzoic acid

2-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-methylphenyl)-2-oxoethyl]sulfamoyl]-3-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]benzoic acid (PubChem CID 90187122) has the molecular formula C41H42Cl2F2N3O9S+ and a molecular weight of 861.77 g/mol. Its IUPAC name is 2-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-methylphenyl)-2-oxoethyl]sulfamoyl]-3-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-methylphenyl)-2-oxoethyl]sulfamoyl]-3-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]benzoic acid
• PubChem CID: 90187122
• Molecular Formula: C41H42Cl2F2N3O9S+
• Molecular Weight: 861.77 g/mol
• Exact Mass: 860.20
• IUPAC Name: 2-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-methylphenyl)-2-oxoethyl]sulfamoyl]-3-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]benzoic acid
• SMILES: Cc1ccc(C(NS(=O)(=O)c2c(C(=O)O)cccc2[C@@H](Cc2c(Cl)c[n+](O)cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)C(=O)O[C@H]2CN3CCC2CC3)cc1
• InChI: InChI=1S/C41H41Cl2F2N3O9S/c1-23-5-9-26(10-6-23)37(40(51)56-36-21-47-15-13-25(36)14-16-47)46-58(53,54)38-28(3-2-4-29(38)39(49)50)30(18-31-32(42)19-48(52)20-33(31)43)27-11-12-34(57-41(44)45)35(17-27)55-22-24-7-8-24/h2-6,9-12,17,19-20,24-25,30,36-37,41,46H,7-8,13-16,18,21-22H2,1H3,(H-,49,50,52)/p+1/t30-,36-,37?/m0/s1
• InChIKey: YOMJXPJEFSIBJT-JRPHTTKKSA-O
• XLogP: 6.95
• TPSA: 155.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.77
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-methylphenyl)-2-oxoethyl]sulfamoyl]-3-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]benzoic acid?

The IUPAC name of 2-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-methylphenyl)-2-oxoethyl]sulfamoyl]-3-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]benzoic acid (CID 90187122) is 2-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-methylphenyl)-2-oxoethyl]sulfamoyl]-3-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]benzoic acid.

What is the SMILES notation for 2-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-methylphenyl)-2-oxoethyl]sulfamoyl]-3-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]benzoic acid?

The canonical SMILES for 2-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-methylphenyl)-2-oxoethyl]sulfamoyl]-3-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]benzoic acid is Cc1ccc(C(NS(=O)(=O)c2c(C(=O)O)cccc2[C@@H](Cc2c(Cl)c[n+](O)cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)C(=O)O[C@H]2CN3CCC2CC3)cc1.

What is the InChIKey of 2-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-methylphenyl)-2-oxoethyl]sulfamoyl]-3-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]benzoic acid?

The InChIKey is YOMJXPJEFSIBJT-JRPHTTKKSA-O. The full InChI is InChI=1S/C41H41Cl2F2N3O9S/c1-23-5-9-26(10-6-23)37(40(51)56-36-21-47-15-13-25(36)14-16-47)46-58(53,54)38-28(3-2-4-29(38)39(49)50)30(18-31-32(42)19-48(52)20-33(31)43)27-11-12-34(57-41(44)45)35(17-27)55-22-24-7-8-24/h2-6,9-12,17,19-20,24-25,30,36-37,41,46H,7-8,13-16,18,21-22H2,1H3,(H-,49,50,52)/p+1/t30-,36-,37?/m0/s1.

What are the key properties of 2-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-methylphenyl)-2-oxoethyl]sulfamoyl]-3-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]benzoic acid?

2-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-methylphenyl)-2-oxoethyl]sulfamoyl]-3-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]benzoic acid has a molecular weight of 861.77 g/mol, XLogP of 6.95, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-methylphenyl)-2-oxoethyl]sulfamoyl]-3-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]benzoic acid is sourced from PubChem (CID 90187122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).