[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[3-(cyclopropylmethoxy)-4-(methanesulfonamido)benzoyl]amino]propanoate

C33H35Cl2F2N3O9S — CID 78104819

About [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[3-(cyclopropylmethoxy)-4-(methanesulfonamido)benzoyl]amino]propanoate

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[3-(cyclopropylmethoxy)-4-(methanesulfonamido)benzoyl]amino]propanoate (PubChem CID 78104819) has the molecular formula C33H35Cl2F2N3O9S and a molecular weight of 758.62 g/mol. Its IUPAC name is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[3-(cyclopropylmethoxy)-4-(methanesulfonamido)benzoyl]amino]propanoate.

Molecular Properties

• Compound Name: [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[3-(cyclopropylmethoxy)-4-(methanesulfonamido)benzoyl]amino]propanoate
• PubChem CID: 78104819
• Molecular Formula: C33H35Cl2F2N3O9S
• Molecular Weight: 758.62 g/mol
• Exact Mass: 757.14
• IUPAC Name: [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[3-(cyclopropylmethoxy)-4-(methanesulfonamido)benzoyl]amino]propanoate
• SMILES: CS(=O)(=O)Nc1ccc(C(=O)NCCC(=O)OC(Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1OCC1CC1
• InChI: InChI=1S/C33H35Cl2F2N3O9S/c1-50(44,45)39-26-8-6-22(13-29(26)46-17-19-2-3-19)32(42)38-11-10-31(41)48-28(14-23-24(34)15-40(43)16-25(23)35)21-7-9-27(49-33(36)37)30(12-21)47-18-20-4-5-20/h6-9,12-13,15-16,19-20,28,33,39H,2-5,10-11,14,17-18H2,1H3,(H,38,42)
• InChIKey: WZSPFRBSGJKZKZ-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 156.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.62
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[3-(cyclopropylmethoxy)-4-(methanesulfonamido)benzoyl]amino]propanoate?

The IUPAC name of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[3-(cyclopropylmethoxy)-4-(methanesulfonamido)benzoyl]amino]propanoate (CID 78104819) is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[3-(cyclopropylmethoxy)-4-(methanesulfonamido)benzoyl]amino]propanoate.

What is the SMILES notation for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[3-(cyclopropylmethoxy)-4-(methanesulfonamido)benzoyl]amino]propanoate?

The canonical SMILES for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[3-(cyclopropylmethoxy)-4-(methanesulfonamido)benzoyl]amino]propanoate is CS(=O)(=O)Nc1ccc(C(=O)NCCC(=O)OC(Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1OCC1CC1.

What is the InChIKey of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[3-(cyclopropylmethoxy)-4-(methanesulfonamido)benzoyl]amino]propanoate?

The InChIKey is WZSPFRBSGJKZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35Cl2F2N3O9S/c1-50(44,45)39-26-8-6-22(13-29(26)46-17-19-2-3-19)32(42)38-11-10-31(41)48-28(14-23-24(34)15-40(43)16-25(23)35)21-7-9-27(49-33(36)37)30(12-21)47-18-20-4-5-20/h6-9,12-13,15-16,19-20,28,33,39H,2-5,10-11,14,17-18H2,1H3,(H,38,42).

What are the key properties of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[3-(cyclopropylmethoxy)-4-(methanesulfonamido)benzoyl]amino]propanoate?

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[3-(cyclopropylmethoxy)-4-(methanesulfonamido)benzoyl]amino]propanoate has a molecular weight of 758.62 g/mol, XLogP of 5.82, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[3-(cyclopropylmethoxy)-4-(methanesulfonamido)benzoyl]amino]propanoate is sourced from PubChem (CID 78104819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).