1-[4-(3,5-difluorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide

C24H15F3N4O3S2 — CID 86687638

IUPAC1-[4-(3,5-difluorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide
SMILESCOc1cc(-c2cc(F)cc(F)c2)c(F)cc1-c1nccc2cc(S(=O)(=O)Nc3nncs3)ccc12
InChIInChI=1S/C24H15F3N4O3S2/c1-34-22-11-19(14-6-15(25)9-16(26)7-14)21(27)10-20(22)23-18-3-2-17(8-13(18)4-5-28-23)36(32,33)31-24-30-29-12-35-24/h2-12H,1H3,(H,30,31)
InChIKeyHHYGQXGPTBIGDW-UHFFFAOYSA-N
MW528.54 g/mol
LogP5.65
Rot. Bonds6

About 1-[4-(3,5-difluorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide

1-[4-(3,5-difluorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide (PubChem CID 86687638) has the molecular formula C24H15F3N4O3S2 and a molecular weight of 528.54 g/mol. Its IUPAC name is 1-[4-(3,5-difluorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide.

Molecular Properties

Compound Name1-[4-(3,5-difluorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide
PubChem CID86687638
Molecular FormulaC24H15F3N4O3S2
Molecular Weight528.54 g/mol
Exact Mass528.05
IUPAC Name1-[4-(3,5-difluorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide
SMILESCOc1cc(-c2cc(F)cc(F)c2)c(F)cc1-c1nccc2cc(S(=O)(=O)Nc3nncs3)ccc12
InChIInChI=1S/C24H15F3N4O3S2/c1-34-22-11-19(14-6-15(25)9-16(26)7-14)21(27)10-20(22)23-18-3-2-17(8-13(18)4-5-28-23)36(32,33)31-24-30-29-12-35-24/h2-12H,1H3,(H,30,31)
InChIKeyHHYGQXGPTBIGDW-UHFFFAOYSA-N
XLogP5.65
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.54
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-(3,5-difluorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,3,4-thiadiazol-2-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-[4-(3,5-difluorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide?
The IUPAC name of 1-[4-(3,5-difluorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide (CID 86687638) is 1-[4-(3,5-difluorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide.
What is the SMILES notation for 1-[4-(3,5-difluorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide?
The canonical SMILES for 1-[4-(3,5-difluorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide is COc1cc(-c2cc(F)cc(F)c2)c(F)cc1-c1nccc2cc(S(=O)(=O)Nc3nncs3)ccc12.
What is the InChIKey of 1-[4-(3,5-difluorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide?
The InChIKey is HHYGQXGPTBIGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3N4O3S2/c1-34-22-11-19(14-6-15(25)9-16(26)7-14)21(27)10-20(22)23-18-3-2-17(8-13(18)4-5-28-23)36(32,33)31-24-30-29-12-35-24/h2-12H,1H3,(H,30,31).
What are the key properties of 1-[4-(3,5-difluorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide?
1-[4-(3,5-difluorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide has a molecular weight of 528.54 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-difluorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide is sourced from PubChem (CID 86687638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).