2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]-3-[[2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-oxo-1-phenylethyl]sulfamoyl]benzoic acid

C41H42Cl2F2N3O9S+ — CID 118247488

About 2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]-3-[[2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-oxo-1-phenylethyl]sulfamoyl]benzoic acid

2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]-3-[[2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-oxo-1-phenylethyl]sulfamoyl]benzoic acid (PubChem CID 118247488) has the molecular formula C41H42Cl2F2N3O9S+ and a molecular weight of 861.77 g/mol. Its IUPAC name is 2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]-3-[[2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-oxo-1-phenylethyl]sulfamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]-3-[[2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-oxo-1-phenylethyl]sulfamoyl]benzoic acid
• PubChem CID: 118247488
• Molecular Formula: C41H42Cl2F2N3O9S+
• Molecular Weight: 861.77 g/mol
• Exact Mass: 860.20
• IUPAC Name: 2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]-3-[[2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-oxo-1-phenylethyl]sulfamoyl]benzoic acid
• SMILES: CN1C2CCC1CC(OC(=O)C(NS(=O)(=O)c1cccc(C(=O)O)c1[C@@H](Cc1c(Cl)c[n+](O)cc1Cl)c1ccc(OC(F)F)c(OCC3CC3)c1)c1ccccc1)C2
• InChI: InChI=1S/C41H41Cl2F2N3O9S/c1-47-26-13-14-27(47)18-28(17-26)56-40(51)38(24-6-3-2-4-7-24)46-58(53,54)36-9-5-8-29(39(49)50)37(36)30(19-31-32(42)20-48(52)21-33(31)43)25-12-15-34(57-41(44)45)35(16-25)55-22-23-10-11-23/h2-9,12,15-16,20-21,23,26-28,30,38,41,46H,10-11,13-14,17-19,22H2,1H3,(H-,49,50,52)/p+1/t26?,27?,28?,30-,38?/m0/s1
• InChIKey: VALMSSNRPDVEAF-VZQFNVPDSA-O
• XLogP: 7.17
• 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	7.17
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-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]-3-[[2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-oxo-1-phenylethyl]sulfamoyl]benzoic acid?

The IUPAC name of 2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]-3-[[2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-oxo-1-phenylethyl]sulfamoyl]benzoic acid (CID 118247488) is 2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]-3-[[2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-oxo-1-phenylethyl]sulfamoyl]benzoic acid.

What is the SMILES notation for 2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]-3-[[2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-oxo-1-phenylethyl]sulfamoyl]benzoic acid?

The canonical SMILES for 2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]-3-[[2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-oxo-1-phenylethyl]sulfamoyl]benzoic acid is CN1C2CCC1CC(OC(=O)C(NS(=O)(=O)c1cccc(C(=O)O)c1[C@@H](Cc1c(Cl)c[n+](O)cc1Cl)c1ccc(OC(F)F)c(OCC3CC3)c1)c1ccccc1)C2.

What is the InChIKey of 2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]-3-[[2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-oxo-1-phenylethyl]sulfamoyl]benzoic acid?

The InChIKey is VALMSSNRPDVEAF-VZQFNVPDSA-O. The full InChI is InChI=1S/C41H41Cl2F2N3O9S/c1-47-26-13-14-27(47)18-28(17-26)56-40(51)38(24-6-3-2-4-7-24)46-58(53,54)36-9-5-8-29(39(49)50)37(36)30(19-31-32(42)20-48(52)21-33(31)43)25-12-15-34(57-41(44)45)35(16-25)55-22-23-10-11-23/h2-9,12,15-16,20-21,23,26-28,30,38,41,46H,10-11,13-14,17-19,22H2,1H3,(H-,49,50,52)/p+1/t26?,27?,28?,30-,38?/m0/s1.

What are the key properties of 2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]-3-[[2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-oxo-1-phenylethyl]sulfamoyl]benzoic acid?

2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]-3-[[2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-oxo-1-phenylethyl]sulfamoyl]benzoic acid has a molecular weight of 861.77 g/mol, XLogP of 7.17, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]-3-[[2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-oxo-1-phenylethyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 118247488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).