[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 3-(cyclopropylmethoxy)-4-[3-(4-methylpiperazin-1-yl)propylsulfonylamino]benzoate

C39H46Cl2F2N4O10S — CID 89455735

About [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 3-(cyclopropylmethoxy)-4-[3-(4-methylpiperazin-1-yl)propylsulfonylamino]benzoate

[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 3-(cyclopropylmethoxy)-4-[3-(4-methylpiperazin-1-yl)propylsulfonylamino]benzoate (PubChem CID 89455735) has the molecular formula C39H46Cl2F2N4O10S and a molecular weight of 871.78 g/mol. Its IUPAC name is [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 3-(cyclopropylmethoxy)-4-[3-(4-methylpiperazin-1-yl)propylsulfonylamino]benzoate.

Molecular Properties

• Compound Name: [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 3-(cyclopropylmethoxy)-4-[3-(4-methylpiperazin-1-yl)propylsulfonylamino]benzoate
• PubChem CID: 89455735
• Molecular Formula: C39H46Cl2F2N4O10S
• Molecular Weight: 871.78 g/mol
• Exact Mass: 870.23
• IUPAC Name: [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 3-(cyclopropylmethoxy)-4-[3-(4-methylpiperazin-1-yl)propylsulfonylamino]benzoate
• SMILES: CN1CCN(CCCS(=O)(=O)Nc2ccc(C(=O)OCC(=O)O[C@@H](Cc3c(Cl)c[n+]([O-])cc3Cl)c3ccc(OC(F)F)c(OCC4CC4)c3)cc2OCC2CC2)CC1
• InChI: InChI=1S/C39H46Cl2F2N4O10S/c1-45-12-14-46(15-13-45)11-2-16-58(51,52)44-32-9-7-28(18-35(32)53-22-25-3-4-25)38(49)55-24-37(48)56-34(19-29-30(40)20-47(50)21-31(29)41)27-8-10-33(57-39(42)43)36(17-27)54-23-26-5-6-26/h7-10,17-18,20-21,25-26,34,39,44H,2-6,11-16,19,22-24H2,1H3/t34-/m0/s1
• InChIKey: SSSMLHZNRRWOHL-UMSFTDKQSA-N
• XLogP: 5.87
• TPSA: 159.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.78
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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 [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 3-(cyclopropylmethoxy)-4-[3-(4-methylpiperazin-1-yl)propylsulfonylamino]benzoate?

The IUPAC name of [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 3-(cyclopropylmethoxy)-4-[3-(4-methylpiperazin-1-yl)propylsulfonylamino]benzoate (CID 89455735) is [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 3-(cyclopropylmethoxy)-4-[3-(4-methylpiperazin-1-yl)propylsulfonylamino]benzoate.

What is the SMILES notation for [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 3-(cyclopropylmethoxy)-4-[3-(4-methylpiperazin-1-yl)propylsulfonylamino]benzoate?

The canonical SMILES for [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 3-(cyclopropylmethoxy)-4-[3-(4-methylpiperazin-1-yl)propylsulfonylamino]benzoate is CN1CCN(CCCS(=O)(=O)Nc2ccc(C(=O)OCC(=O)O[C@@H](Cc3c(Cl)c[n+]([O-])cc3Cl)c3ccc(OC(F)F)c(OCC4CC4)c3)cc2OCC2CC2)CC1.

What is the InChIKey of [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 3-(cyclopropylmethoxy)-4-[3-(4-methylpiperazin-1-yl)propylsulfonylamino]benzoate?

The InChIKey is SSSMLHZNRRWOHL-UMSFTDKQSA-N. The full InChI is InChI=1S/C39H46Cl2F2N4O10S/c1-45-12-14-46(15-13-45)11-2-16-58(51,52)44-32-9-7-28(18-35(32)53-22-25-3-4-25)38(49)55-24-37(48)56-34(19-29-30(40)20-47(50)21-31(29)41)27-8-10-33(57-39(42)43)36(17-27)54-23-26-5-6-26/h7-10,17-18,20-21,25-26,34,39,44H,2-6,11-16,19,22-24H2,1H3/t34-/m0/s1.

What are the key properties of [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 3-(cyclopropylmethoxy)-4-[3-(4-methylpiperazin-1-yl)propylsulfonylamino]benzoate?

[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 3-(cyclopropylmethoxy)-4-[3-(4-methylpiperazin-1-yl)propylsulfonylamino]benzoate has a molecular weight of 871.78 g/mol, XLogP of 5.87, 21 rotatable bonds, 1 hydrogen bond donors, and 12 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-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 3-(cyclopropylmethoxy)-4-[3-(4-methylpiperazin-1-yl)propylsulfonylamino]benzoate is sourced from PubChem (CID 89455735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).