[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[2-(dimethylamino)ethoxy]-2-oxo-1-phenylethyl]sulfamoyl]benzoate;2,2,2-trifluoroacetic acid

C39H38Cl2F5N3O11S — CID 90186682

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[2-(dimethylamino)ethoxy]-2-oxo-1-phenylethyl]sulfamoyl]benzoate;2,2,2-trifluoroacetic acid

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[2-(dimethylamino)ethoxy]-2-oxo-1-phenylethyl]sulfamoyl]benzoate;2,2,2-trifluoroacetic acid (PubChem CID 90186682) has the molecular formula C39H38Cl2F5N3O11S and a molecular weight of 922.71 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[2-(dimethylamino)ethoxy]-2-oxo-1-phenylethyl]sulfamoyl]benzoate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[2-(dimethylamino)ethoxy]-2-oxo-1-phenylethyl]sulfamoyl]benzoate;2,2,2-trifluoroacetic acid
• PubChem CID: 90186682
• Molecular Formula: C39H38Cl2F5N3O11S
• Molecular Weight: 922.71 g/mol
• Exact Mass: 921.15
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[2-(dimethylamino)ethoxy]-2-oxo-1-phenylethyl]sulfamoyl]benzoate;2,2,2-trifluoroacetic acid
• SMILES: CN(C)CCOC(=O)C(NS(=O)(=O)c1cccc(C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c1)c1ccccc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C37H37Cl2F2N3O9S.C2HF3O2/c1-43(2)15-16-50-36(46)34(24-7-4-3-5-8-24)42-54(48,49)27-10-6-9-26(17-27)35(45)52-32(19-28-29(38)20-44(47)21-30(28)39)25-13-14-31(53-37(40)41)33(18-25)51-22-23-11-12-23;3-2(4,5)1(6)7/h3-10,13-14,17-18,20-21,23,32,34,37,42H,11-12,15-16,19,22H2,1-2H3;(H,6,7)/t32-,34?;/m0./s1
• InChIKey: HCXDDHRGWKCARJ-DKQLIIMASA-N
• XLogP: 6.92
• TPSA: 184.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	922.71
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[2-(dimethylamino)ethoxy]-2-oxo-1-phenylethyl]sulfamoyl]benzoate;2,2,2-trifluoroacetic acid?

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[2-(dimethylamino)ethoxy]-2-oxo-1-phenylethyl]sulfamoyl]benzoate;2,2,2-trifluoroacetic acid (CID 90186682) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[2-(dimethylamino)ethoxy]-2-oxo-1-phenylethyl]sulfamoyl]benzoate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[2-(dimethylamino)ethoxy]-2-oxo-1-phenylethyl]sulfamoyl]benzoate;2,2,2-trifluoroacetic acid?

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[2-(dimethylamino)ethoxy]-2-oxo-1-phenylethyl]sulfamoyl]benzoate;2,2,2-trifluoroacetic acid is CN(C)CCOC(=O)C(NS(=O)(=O)c1cccc(C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c1)c1ccccc1.O=C(O)C(F)(F)F.

What is the InChIKey of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[2-(dimethylamino)ethoxy]-2-oxo-1-phenylethyl]sulfamoyl]benzoate;2,2,2-trifluoroacetic acid?

The InChIKey is HCXDDHRGWKCARJ-DKQLIIMASA-N. The full InChI is InChI=1S/C37H37Cl2F2N3O9S.C2HF3O2/c1-43(2)15-16-50-36(46)34(24-7-4-3-5-8-24)42-54(48,49)27-10-6-9-26(17-27)35(45)52-32(19-28-29(38)20-44(47)21-30(28)39)25-13-14-31(53-37(40)41)33(18-25)51-22-23-11-12-23;3-2(4,5)1(6)7/h3-10,13-14,17-18,20-21,23,32,34,37,42H,11-12,15-16,19,22H2,1-2H3;(H,6,7)/t32-,34?;/m0./s1.

What are the key properties of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[2-(dimethylamino)ethoxy]-2-oxo-1-phenylethyl]sulfamoyl]benzoate;2,2,2-trifluoroacetic acid?

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[2-(dimethylamino)ethoxy]-2-oxo-1-phenylethyl]sulfamoyl]benzoate;2,2,2-trifluoroacetic acid has a molecular weight of 922.71 g/mol, XLogP of 6.92, 18 rotatable bonds, 2 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-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[2-(dimethylamino)ethoxy]-2-oxo-1-phenylethyl]sulfamoyl]benzoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90186682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).