[1-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-methyl-1-oxopropan-2-yl] 3-(cyclopropylmethoxy)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]benzoate

C39H44Cl2F2N2O12S — CID 89455311

About [1-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-methyl-1-oxopropan-2-yl] 3-(cyclopropylmethoxy)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]benzoate

[1-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-methyl-1-oxopropan-2-yl] 3-(cyclopropylmethoxy)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]benzoate (PubChem CID 89455311) has the molecular formula C39H44Cl2F2N2O12S and a molecular weight of 873.75 g/mol. Its IUPAC name is [1-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-methyl-1-oxopropan-2-yl] 3-(cyclopropylmethoxy)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]benzoate.

Molecular Properties

• Compound Name: [1-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-methyl-1-oxopropan-2-yl] 3-(cyclopropylmethoxy)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]benzoate
• PubChem CID: 89455311
• Molecular Formula: C39H44Cl2F2N2O12S
• Molecular Weight: 873.75 g/mol
• Exact Mass: 872.20
• IUPAC Name: [1-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-methyl-1-oxopropan-2-yl] 3-(cyclopropylmethoxy)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]benzoate
• SMILES: CC(C)(C)OC(=O)CS(=O)(=O)Nc1ccc(C(=O)OC(C)(C)C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1OCC1CC1
• InChI: InChI=1S/C39H44Cl2F2N2O12S/c1-38(2,3)56-34(46)21-58(50,51)44-29-12-10-25(15-32(29)52-19-22-6-7-22)35(47)57-39(4,5)36(48)54-31(16-26-27(40)17-45(49)18-28(26)41)24-11-13-30(55-37(42)43)33(14-24)53-20-23-8-9-23/h10-15,17-18,22-23,31,37,44H,6-9,16,19-21H2,1-5H3/t31-/m0/s1
• InChIKey: JMGCEUKPAURRKM-HKBQPEDESA-N
• XLogP: 7.35
• TPSA: 179.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.75
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-methyl-1-oxopropan-2-yl] 3-(cyclopropylmethoxy)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]benzoate?

The IUPAC name of [1-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-methyl-1-oxopropan-2-yl] 3-(cyclopropylmethoxy)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]benzoate (CID 89455311) is [1-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-methyl-1-oxopropan-2-yl] 3-(cyclopropylmethoxy)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]benzoate.

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

The canonical SMILES for [1-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-methyl-1-oxopropan-2-yl] 3-(cyclopropylmethoxy)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]benzoate is CC(C)(C)OC(=O)CS(=O)(=O)Nc1ccc(C(=O)OC(C)(C)C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1OCC1CC1.

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

The InChIKey is JMGCEUKPAURRKM-HKBQPEDESA-N. The full InChI is InChI=1S/C39H44Cl2F2N2O12S/c1-38(2,3)56-34(46)21-58(50,51)44-29-12-10-25(15-32(29)52-19-22-6-7-22)35(47)57-39(4,5)36(48)54-31(16-26-27(40)17-45(49)18-28(26)41)24-11-13-30(55-37(42)43)33(14-24)53-20-23-8-9-23/h10-15,17-18,22-23,31,37,44H,6-9,16,19-21H2,1-5H3/t31-/m0/s1.

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

[1-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-methyl-1-oxopropan-2-yl] 3-(cyclopropylmethoxy)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]benzoate has a molecular weight of 873.75 g/mol, XLogP of 7.35, 19 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-methyl-1-oxopropan-2-yl] 3-(cyclopropylmethoxy)-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]benzoate is sourced from PubChem (CID 89455311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).