4-[3-[4-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]carbonyl-2-(2-hydroxyethoxy)-N-sulfinatoanilino]propyl]morpholine

C34H38Cl2F2N3O10S- — CID 90187334

About 4-[3-[4-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]carbonyl-2-(2-hydroxyethoxy)-N-sulfinatoanilino]propyl]morpholine

4-[3-[4-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]carbonyl-2-(2-hydroxyethoxy)-N-sulfinatoanilino]propyl]morpholine (PubChem CID 90187334) has the molecular formula C34H38Cl2F2N3O10S- and a molecular weight of 789.66 g/mol. Its IUPAC name is 4-[3-[4-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]carbonyl-2-(2-hydroxyethoxy)-N-sulfinatoanilino]propyl]morpholine.

Molecular Properties

• Compound Name: 4-[3-[4-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]carbonyl-2-(2-hydroxyethoxy)-N-sulfinatoanilino]propyl]morpholine
• PubChem CID: 90187334
• Molecular Formula: C34H38Cl2F2N3O10S-
• Molecular Weight: 789.66 g/mol
• Exact Mass: 788.16
• IUPAC Name: 4-[3-[4-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]carbonyl-2-(2-hydroxyethoxy)-N-sulfinatoanilino]propyl]morpholine
• SMILES: O=C(O[C@@H](Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)c1ccc(N(CCCN2CCOCC2)S(=O)[O-])c(OCCO)c1
• InChI: InChI=1S/C34H39Cl2F2N3O10S/c35-26-19-40(44)20-27(36)25(26)18-30(23-5-7-29(51-34(37)38)32(16-23)49-21-22-2-3-22)50-33(43)24-4-6-28(31(17-24)48-15-12-42)41(52(45)46)9-1-8-39-10-13-47-14-11-39/h4-7,16-17,19-20,22,30,34,42H,1-3,8-15,18,21H2,(H,45,46)/p-1/t30-/m0/s1
• InChIKey: LESODPPIDIUTJK-PMERELPUSA-M
• XLogP: 4.85
• TPSA: 157.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.66
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]carbonyl-2-(2-hydroxyethoxy)-N-sulfinatoanilino]propyl]morpholine?

The IUPAC name of 4-[3-[4-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]carbonyl-2-(2-hydroxyethoxy)-N-sulfinatoanilino]propyl]morpholine (CID 90187334) is 4-[3-[4-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]carbonyl-2-(2-hydroxyethoxy)-N-sulfinatoanilino]propyl]morpholine.

What is the SMILES notation for 4-[3-[4-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]carbonyl-2-(2-hydroxyethoxy)-N-sulfinatoanilino]propyl]morpholine?

The canonical SMILES for 4-[3-[4-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]carbonyl-2-(2-hydroxyethoxy)-N-sulfinatoanilino]propyl]morpholine is O=C(O[C@@H](Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)c1ccc(N(CCCN2CCOCC2)S(=O)[O-])c(OCCO)c1.

What is the InChIKey of 4-[3-[4-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]carbonyl-2-(2-hydroxyethoxy)-N-sulfinatoanilino]propyl]morpholine?

The InChIKey is LESODPPIDIUTJK-PMERELPUSA-M. The full InChI is InChI=1S/C34H39Cl2F2N3O10S/c35-26-19-40(44)20-27(36)25(26)18-30(23-5-7-29(51-34(37)38)32(16-23)49-21-22-2-3-22)50-33(43)24-4-6-28(31(17-24)48-15-12-42)41(52(45)46)9-1-8-39-10-13-47-14-11-39/h4-7,16-17,19-20,22,30,34,42H,1-3,8-15,18,21H2,(H,45,46)/p-1/t30-/m0/s1.

What are the key properties of 4-[3-[4-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]carbonyl-2-(2-hydroxyethoxy)-N-sulfinatoanilino]propyl]morpholine?

4-[3-[4-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]carbonyl-2-(2-hydroxyethoxy)-N-sulfinatoanilino]propyl]morpholine has a molecular weight of 789.66 g/mol, XLogP of 4.85, 19 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]carbonyl-2-(2-hydroxyethoxy)-N-sulfinatoanilino]propyl]morpholine is sourced from PubChem (CID 90187334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).