4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-2-methyl-N-(1,2-oxazol-3-yl)-1-oxoisoquinoline-7-sulfonamide;trifluoromethanesulfonic acid

C27H20ClF4N3O8S2 — CID 121333900

About 4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-2-methyl-N-(1,2-oxazol-3-yl)-1-oxoisoquinoline-7-sulfonamide;trifluoromethanesulfonic acid

4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-2-methyl-N-(1,2-oxazol-3-yl)-1-oxoisoquinoline-7-sulfonamide;trifluoromethanesulfonic acid (PubChem CID 121333900) has the molecular formula C27H20ClF4N3O8S2 and a molecular weight of 690.05 g/mol. Its IUPAC name is 4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-2-methyl-N-(1,2-oxazol-3-yl)-1-oxoisoquinoline-7-sulfonamide;trifluoromethanesulfonic acid.

Molecular Properties

• Compound Name: 4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-2-methyl-N-(1,2-oxazol-3-yl)-1-oxoisoquinoline-7-sulfonamide;trifluoromethanesulfonic acid
• PubChem CID: 121333900
• Molecular Formula: C27H20ClF4N3O8S2
• Molecular Weight: 690.05 g/mol
• Exact Mass: 689.03
• IUPAC Name: 4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-2-methyl-N-(1,2-oxazol-3-yl)-1-oxoisoquinoline-7-sulfonamide;trifluoromethanesulfonic acid
• SMILES: COc1cc(-c2cccc(F)c2)c(Cl)cc1-c1cn(C)c(=O)c2cc(S(=O)(=O)Nc3ccon3)ccc12.O=S(=O)(O)C(F)(F)F
• InChI: InChI=1S/C26H19ClFN3O5S.CHF3O3S/c1-31-14-22(20-12-23(27)19(13-24(20)35-2)15-4-3-5-16(28)10-15)18-7-6-17(11-21(18)26(31)32)37(33,34)30-25-8-9-36-29-25;2-1(3,4)8(5,6)7/h3-14H,1-2H3,(H,29,30);(H,5,6,7)
• InChIKey: HNUZXFJSBIJLLY-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 157.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.05
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-2-methyl-N-(1,2-oxazol-3-yl)-1-oxoisoquinoline-7-sulfonamide;trifluoromethanesulfonic acid?

The IUPAC name of 4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-2-methyl-N-(1,2-oxazol-3-yl)-1-oxoisoquinoline-7-sulfonamide;trifluoromethanesulfonic acid (CID 121333900) is 4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-2-methyl-N-(1,2-oxazol-3-yl)-1-oxoisoquinoline-7-sulfonamide;trifluoromethanesulfonic acid.

What is the SMILES notation for 4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-2-methyl-N-(1,2-oxazol-3-yl)-1-oxoisoquinoline-7-sulfonamide;trifluoromethanesulfonic acid?

The canonical SMILES for 4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-2-methyl-N-(1,2-oxazol-3-yl)-1-oxoisoquinoline-7-sulfonamide;trifluoromethanesulfonic acid is COc1cc(-c2cccc(F)c2)c(Cl)cc1-c1cn(C)c(=O)c2cc(S(=O)(=O)Nc3ccon3)ccc12.O=S(=O)(O)C(F)(F)F.

What is the InChIKey of 4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-2-methyl-N-(1,2-oxazol-3-yl)-1-oxoisoquinoline-7-sulfonamide;trifluoromethanesulfonic acid?

The InChIKey is HNUZXFJSBIJLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClFN3O5S.CHF3O3S/c1-31-14-22(20-12-23(27)19(13-24(20)35-2)15-4-3-5-16(28)10-15)18-7-6-17(11-21(18)26(31)32)37(33,34)30-25-8-9-36-29-25;2-1(3,4)8(5,6)7/h3-14H,1-2H3,(H,29,30);(H,5,6,7).

What are the key properties of 4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-2-methyl-N-(1,2-oxazol-3-yl)-1-oxoisoquinoline-7-sulfonamide;trifluoromethanesulfonic acid?

4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-2-methyl-N-(1,2-oxazol-3-yl)-1-oxoisoquinoline-7-sulfonamide;trifluoromethanesulfonic acid has a molecular weight of 690.05 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-2-methyl-N-(1,2-oxazol-3-yl)-1-oxoisoquinoline-7-sulfonamide;trifluoromethanesulfonic acid is sourced from PubChem (CID 121333900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).