1-[2-(cyanomethoxy)-4-fluorophenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide

C20H13FN4O3S2 — CID 71585740

IUPAC1-[2-(cyanomethoxy)-4-fluorophenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide
SMILESN#CCOc1cc(F)ccc1-c1nccc2cc(S(=O)(=O)Nc3nccs3)ccc12
InChIInChI=1S/C20H13FN4O3S2/c21-14-1-3-17(18(12-14)28-9-6-22)19-16-4-2-15(11-13(16)5-7-23-19)30(26,27)25-20-24-8-10-29-20/h1-5,7-8,10-12H,9H2,(H,24,25)
InChIKeyBQNDYQNBMYXSKB-UHFFFAOYSA-N
MW440.48 g/mol
LogP4.20
Rot. Bonds6

About 1-[2-(cyanomethoxy)-4-fluorophenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide

1-[2-(cyanomethoxy)-4-fluorophenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide (PubChem CID 71585740) has the molecular formula C20H13FN4O3S2 and a molecular weight of 440.48 g/mol. Its IUPAC name is 1-[2-(cyanomethoxy)-4-fluorophenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide.

Molecular Properties

Compound Name1-[2-(cyanomethoxy)-4-fluorophenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide
PubChem CID71585740
Molecular FormulaC20H13FN4O3S2
Molecular Weight440.48 g/mol
Exact Mass440.04
IUPAC Name1-[2-(cyanomethoxy)-4-fluorophenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide
SMILESN#CCOc1cc(F)ccc1-c1nccc2cc(S(=O)(=O)Nc3nccs3)ccc12
InChIInChI=1S/C20H13FN4O3S2/c21-14-1-3-17(18(12-14)28-9-6-22)19-16-4-2-15(11-13(16)5-7-23-19)30(26,27)25-20-24-8-10-29-20/h1-5,7-8,10-12H,9H2,(H,24,25)
InChIKeyBQNDYQNBMYXSKB-UHFFFAOYSA-N
XLogP4.20
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyanomethoxy)-4-fluorophenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide?
The IUPAC name of 1-[2-(cyanomethoxy)-4-fluorophenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide (CID 71585740) is 1-[2-(cyanomethoxy)-4-fluorophenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide.
What is the SMILES notation for 1-[2-(cyanomethoxy)-4-fluorophenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide?
The canonical SMILES for 1-[2-(cyanomethoxy)-4-fluorophenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide is N#CCOc1cc(F)ccc1-c1nccc2cc(S(=O)(=O)Nc3nccs3)ccc12.
What is the InChIKey of 1-[2-(cyanomethoxy)-4-fluorophenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide?
The InChIKey is BQNDYQNBMYXSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN4O3S2/c21-14-1-3-17(18(12-14)28-9-6-22)19-16-4-2-15(11-13(16)5-7-23-19)30(26,27)25-20-24-8-10-29-20/h1-5,7-8,10-12H,9H2,(H,24,25).
What are the key properties of 1-[2-(cyanomethoxy)-4-fluorophenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide?
1-[2-(cyanomethoxy)-4-fluorophenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide has a molecular weight of 440.48 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyanomethoxy)-4-fluorophenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide is sourced from PubChem (CID 71585740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).