1-(4-fluoro-2-pyridin-4-ylphenyl)-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide

C23H15FN4O2S2 — CID 71585223

IUPAC1-(4-fluoro-2-pyridin-4-ylphenyl)-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide
SMILESO=S(=O)(Nc1nccs1)c1ccc2c(-c3ccc(F)cc3-c3ccncc3)nccc2c1
InChIInChI=1S/C23H15FN4O2S2/c24-17-1-3-20(21(14-17)15-5-8-25-9-6-15)22-19-4-2-18(13-16(19)7-10-26-22)32(29,30)28-23-27-11-12-31-23/h1-14H,(H,27,28)
InChIKeyBSPUNINTZIRCTD-UHFFFAOYSA-N
MW462.53 g/mol
LogP5.36
Rot. Bonds5

About 1-(4-fluoro-2-pyridin-4-ylphenyl)-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide

1-(4-fluoro-2-pyridin-4-ylphenyl)-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide (PubChem CID 71585223) has the molecular formula C23H15FN4O2S2 and a molecular weight of 462.53 g/mol. Its IUPAC name is 1-(4-fluoro-2-pyridin-4-ylphenyl)-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide.

Molecular Properties

Compound Name1-(4-fluoro-2-pyridin-4-ylphenyl)-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide
PubChem CID71585223
Molecular FormulaC23H15FN4O2S2
Molecular Weight462.53 g/mol
Exact Mass462.06
IUPAC Name1-(4-fluoro-2-pyridin-4-ylphenyl)-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide
SMILESO=S(=O)(Nc1nccs1)c1ccc2c(-c3ccc(F)cc3-c3ccncc3)nccc2c1
InChIInChI=1S/C23H15FN4O2S2/c24-17-1-3-20(21(14-17)15-5-8-25-9-6-15)22-19-4-2-18(13-16(19)7-10-26-22)32(29,30)28-23-27-11-12-31-23/h1-14H,(H,27,28)
InChIKeyBSPUNINTZIRCTD-UHFFFAOYSA-N
XLogP5.36
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.53
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-pyridin-4-ylphenyl)-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide?
The IUPAC name of 1-(4-fluoro-2-pyridin-4-ylphenyl)-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide (CID 71585223) is 1-(4-fluoro-2-pyridin-4-ylphenyl)-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide.
What is the SMILES notation for 1-(4-fluoro-2-pyridin-4-ylphenyl)-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide?
The canonical SMILES for 1-(4-fluoro-2-pyridin-4-ylphenyl)-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide is O=S(=O)(Nc1nccs1)c1ccc2c(-c3ccc(F)cc3-c3ccncc3)nccc2c1.
What is the InChIKey of 1-(4-fluoro-2-pyridin-4-ylphenyl)-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide?
The InChIKey is BSPUNINTZIRCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15FN4O2S2/c24-17-1-3-20(21(14-17)15-5-8-25-9-6-15)22-19-4-2-18(13-16(19)7-10-26-22)32(29,30)28-23-27-11-12-31-23/h1-14H,(H,27,28).
What are the key properties of 1-(4-fluoro-2-pyridin-4-ylphenyl)-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide?
1-(4-fluoro-2-pyridin-4-ylphenyl)-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide has a molecular weight of 462.53 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-pyridin-4-ylphenyl)-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide is sourced from PubChem (CID 71585223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).