[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 4-(methanesulfonamido)benzoate hydroxide

C₂₈H₂₈Cl₂F₂N₂O₉S — CID 159312390

About [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 4-(methanesulfonamido)benzoate hydroxide

[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 4-(methanesulfonamido)benzoate hydroxide (PubChem CID 159312390) has the molecular formula C₂₈H₂₈Cl₂F₂N₂O₉S and a molecular weight of 677.51 g/mol. Its IUPAC name is [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 4-(methanesulfonamido)benzoate hydroxide.

Molecular Properties

• Compound Name: [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 4-(methanesulfonamido)benzoate hydroxide
• PubChem CID: 159312390
• Molecular Formula: C₂₈H₂₈Cl₂F₂N₂O₉S
• Molecular Weight: 677.51 g/mol
• Exact Mass: 676.09
• IUPAC Name: [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 4-(methanesulfonamido)benzoate hydroxide
• SMILES: CS(=O)(=O)Nc1ccc(C(=O)OCC(=O)O[C@@H](Cc2c(Cl)c[nH+]cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1.[OH-]
• InChI: InChI=1S/C28H26Cl2F2N2O8S.H2O/c1-43(37,38)34-19-7-4-17(5-8-19)27(36)40-15-26(35)41-24(11-20-21(29)12-33-13-22(20)30)18-6-9-23(42-28(31)32)25(10-18)39-14-16-2-3-16;/h4-10,12-13,16,24,28,34H,2-3,11,14-15H2,1H3;1H2/t24-;/m0./s1
• InChIKey: ONQJAKJLYFKHKG-JIDHJSLPSA-N
• XLogP: 5.08
• TPSA: 161.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.51
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 4-(methanesulfonamido)benzoate hydroxide?

The IUPAC name of [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 4-(methanesulfonamido)benzoate hydroxide (CID 159312390) is [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 4-(methanesulfonamido)benzoate hydroxide.

What is the SMILES notation for [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 4-(methanesulfonamido)benzoate hydroxide?

The canonical SMILES for [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 4-(methanesulfonamido)benzoate hydroxide is CS(=O)(=O)Nc1ccc(C(=O)OCC(=O)O[C@@H](Cc2c(Cl)c[nH+]cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1.[OH-].

What is the InChIKey of [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 4-(methanesulfonamido)benzoate hydroxide?

The InChIKey is ONQJAKJLYFKHKG-JIDHJSLPSA-N. The full InChI is InChI=1S/C28H26Cl2F2N2O8S.H2O/c1-43(37,38)34-19-7-4-17(5-8-19)27(36)40-15-26(35)41-24(11-20-21(29)12-33-13-22(20)30)18-6-9-23(42-28(31)32)25(10-18)39-14-16-2-3-16;/h4-10,12-13,16,24,28,34H,2-3,11,14-15H2,1H3;1H2/t24-;/m0./s1.

What are the key properties of [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 4-(methanesulfonamido)benzoate hydroxide?

[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 4-(methanesulfonamido)benzoate hydroxide has a molecular weight of 677.51 g/mol, XLogP of 5.08, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 4-(methanesulfonamido)benzoate hydroxide is sourced from PubChem (CID 159312390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159312390 — identifiers, structure, computed properties (public domain)

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