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

C24H16F2N4O3S2 — CID 86687639

IUPAC1-[5-fluoro-4-(3-fluorophenyl)-2-methoxyphenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide
SMILESCOc1cc(-c2cccc(F)c2)c(F)cc1-c1nccc2cc(S(=O)(=O)Nc3nncs3)ccc12
InChIInChI=1S/C24H16F2N4O3S2/c1-33-22-12-19(14-3-2-4-16(25)9-14)21(26)11-20(22)23-18-6-5-17(10-15(18)7-8-27-23)35(31,32)30-24-29-28-13-34-24/h2-13H,1H3,(H,29,30)
InChIKeyZSDUFJDDLYNXDL-UHFFFAOYSA-N
MW510.55 g/mol
LogP5.51
Rot. Bonds6

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

1-[5-fluoro-4-(3-fluorophenyl)-2-methoxyphenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide (PubChem CID 86687639) has the molecular formula C24H16F2N4O3S2 and a molecular weight of 510.55 g/mol. Its IUPAC name is 1-[5-fluoro-4-(3-fluorophenyl)-2-methoxyphenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide.

Molecular Properties

Compound Name1-[5-fluoro-4-(3-fluorophenyl)-2-methoxyphenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide
PubChem CID86687639
Molecular FormulaC24H16F2N4O3S2
Molecular Weight510.55 g/mol
Exact Mass510.06
IUPAC Name1-[5-fluoro-4-(3-fluorophenyl)-2-methoxyphenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide
SMILESCOc1cc(-c2cccc(F)c2)c(F)cc1-c1nccc2cc(S(=O)(=O)Nc3nncs3)ccc12
InChIInChI=1S/C24H16F2N4O3S2/c1-33-22-12-19(14-3-2-4-16(25)9-14)21(26)11-20(22)23-18-6-5-17(10-15(18)7-8-27-23)35(31,32)30-24-29-28-13-34-24/h2-13H,1H3,(H,29,30)
InChIKeyZSDUFJDDLYNXDL-UHFFFAOYSA-N
XLogP5.51
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.55
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[5-fluoro-4-(3-fluorophenyl)-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-[5-fluoro-4-(3-fluorophenyl)-2-methoxyphenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide?
The IUPAC name of 1-[5-fluoro-4-(3-fluorophenyl)-2-methoxyphenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide (CID 86687639) is 1-[5-fluoro-4-(3-fluorophenyl)-2-methoxyphenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide.
What is the SMILES notation for 1-[5-fluoro-4-(3-fluorophenyl)-2-methoxyphenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide?
The canonical SMILES for 1-[5-fluoro-4-(3-fluorophenyl)-2-methoxyphenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide is COc1cc(-c2cccc(F)c2)c(F)cc1-c1nccc2cc(S(=O)(=O)Nc3nncs3)ccc12.
What is the InChIKey of 1-[5-fluoro-4-(3-fluorophenyl)-2-methoxyphenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide?
The InChIKey is ZSDUFJDDLYNXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F2N4O3S2/c1-33-22-12-19(14-3-2-4-16(25)9-14)21(26)11-20(22)23-18-6-5-17(10-15(18)7-8-27-23)35(31,32)30-24-29-28-13-34-24/h2-13H,1H3,(H,29,30).
What are the key properties of 1-[5-fluoro-4-(3-fluorophenyl)-2-methoxyphenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide?
1-[5-fluoro-4-(3-fluorophenyl)-2-methoxyphenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide has a molecular weight of 510.55 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-4-(3-fluorophenyl)-2-methoxyphenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide is sourced from PubChem (CID 86687639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).