1-[5-cyano-2-methoxy-4-(2-methylphenyl)phenyl]-N-(1,2-oxazol-3-yl)isoquinoline-6-sulfonamide

C27H20N4O4S — CID 121333905

About 1-[5-cyano-2-methoxy-4-(2-methylphenyl)phenyl]-N-(1,2-oxazol-3-yl)isoquinoline-6-sulfonamide

1-[5-cyano-2-methoxy-4-(2-methylphenyl)phenyl]-N-(1,2-oxazol-3-yl)isoquinoline-6-sulfonamide (PubChem CID 121333905) has the molecular formula C27H20N4O4S and a molecular weight of 496.55 g/mol. Its IUPAC name is 1-[5-cyano-2-methoxy-4-(2-methylphenyl)phenyl]-N-(1,2-oxazol-3-yl)isoquinoline-6-sulfonamide.

Molecular Properties

• Compound Name: 1-[5-cyano-2-methoxy-4-(2-methylphenyl)phenyl]-N-(1,2-oxazol-3-yl)isoquinoline-6-sulfonamide
• PubChem CID: 121333905
• Molecular Formula: C27H20N4O4S
• Molecular Weight: 496.55 g/mol
• Exact Mass: 496.12
• IUPAC Name: 1-[5-cyano-2-methoxy-4-(2-methylphenyl)phenyl]-N-(1,2-oxazol-3-yl)isoquinoline-6-sulfonamide
• SMILES: COc1cc(-c2ccccc2C)c(C#N)cc1-c1nccc2cc(S(=O)(=O)Nc3ccon3)ccc12
• InChI: InChI=1S/C27H20N4O4S/c1-17-5-3-4-6-21(17)23-15-25(34-2)24(14-19(23)16-28)27-22-8-7-20(13-18(22)9-11-29-27)36(32,33)31-26-10-12-35-30-26/h3-15H,1-2H3,(H,30,31)
• InChIKey: YFDBQJDZOZFJNM-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 118.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.55
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[5-cyano-2-methoxy-4-(2-methylphenyl)phenyl]-N-(1,2-oxazol-3-yl)isoquinoline-6-sulfonamide?

The IUPAC name of 1-[5-cyano-2-methoxy-4-(2-methylphenyl)phenyl]-N-(1,2-oxazol-3-yl)isoquinoline-6-sulfonamide (CID 121333905) is 1-[5-cyano-2-methoxy-4-(2-methylphenyl)phenyl]-N-(1,2-oxazol-3-yl)isoquinoline-6-sulfonamide.

What is the SMILES notation for 1-[5-cyano-2-methoxy-4-(2-methylphenyl)phenyl]-N-(1,2-oxazol-3-yl)isoquinoline-6-sulfonamide?

The canonical SMILES for 1-[5-cyano-2-methoxy-4-(2-methylphenyl)phenyl]-N-(1,2-oxazol-3-yl)isoquinoline-6-sulfonamide is COc1cc(-c2ccccc2C)c(C#N)cc1-c1nccc2cc(S(=O)(=O)Nc3ccon3)ccc12.

What is the InChIKey of 1-[5-cyano-2-methoxy-4-(2-methylphenyl)phenyl]-N-(1,2-oxazol-3-yl)isoquinoline-6-sulfonamide?

The InChIKey is YFDBQJDZOZFJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O4S/c1-17-5-3-4-6-21(17)23-15-25(34-2)24(14-19(23)16-28)27-22-8-7-20(13-18(22)9-11-29-27)36(32,33)31-26-10-12-35-30-26/h3-15H,1-2H3,(H,30,31).

What are the key properties of 1-[5-cyano-2-methoxy-4-(2-methylphenyl)phenyl]-N-(1,2-oxazol-3-yl)isoquinoline-6-sulfonamide?

1-[5-cyano-2-methoxy-4-(2-methylphenyl)phenyl]-N-(1,2-oxazol-3-yl)isoquinoline-6-sulfonamide has a molecular weight of 496.55 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-cyano-2-methoxy-4-(2-methylphenyl)phenyl]-N-(1,2-oxazol-3-yl)isoquinoline-6-sulfonamide is sourced from PubChem (CID 121333905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).