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

C27H20N4O4S — CID 121333905

IUPAC1-[5-cyano-2-methoxy-4-(2-methylphenyl)phenyl]-N-(1,2-oxazol-3-yl)isoquinoline-6-sulfonamide
SMILESCOc1cc(-c2ccccc2C)c(C#N)cc1-c1nccc2cc(S(=O)(=O)Nc3ccon3)ccc12
InChIInChI=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)
InChIKeyYFDBQJDZOZFJNM-UHFFFAOYSA-N
MW496.55 g/mol
LogP5.55
Rot. Bonds6

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 Name1-[5-cyano-2-methoxy-4-(2-methylphenyl)phenyl]-N-(1,2-oxazol-3-yl)isoquinoline-6-sulfonamide
PubChem CID121333905
Molecular FormulaC27H20N4O4S
Molecular Weight496.55 g/mol
Exact Mass496.12
IUPAC Name1-[5-cyano-2-methoxy-4-(2-methylphenyl)phenyl]-N-(1,2-oxazol-3-yl)isoquinoline-6-sulfonamide
SMILESCOc1cc(-c2ccccc2C)c(C#N)cc1-c1nccc2cc(S(=O)(=O)Nc3ccon3)ccc12
InChIInChI=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)
InChIKeyYFDBQJDZOZFJNM-UHFFFAOYSA-N
XLogP5.55
TPSA118.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.55
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).