1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide

C19H11F4N3O2S2 — CID 86687502

IUPAC1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide
SMILESO=S(=O)(Nc1nccs1)c1ccc2c(-c3ccc(C(F)(F)F)cc3F)nccc2c1
InChIInChI=1S/C19H11F4N3O2S2/c20-16-10-12(19(21,22)23)1-3-15(16)17-14-4-2-13(9-11(14)5-6-24-17)30(27,28)26-18-25-7-8-29-18/h1-10H,(H,25,26)
InChIKeyNSFZLQWPWYAGMG-UHFFFAOYSA-N
MW453.44 g/mol
LogP5.32
Rot. Bonds4

About 1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide

1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide (PubChem CID 86687502) has the molecular formula C19H11F4N3O2S2 and a molecular weight of 453.44 g/mol. Its IUPAC name is 1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide.

Molecular Properties

Compound Name1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide
PubChem CID86687502
Molecular FormulaC19H11F4N3O2S2
Molecular Weight453.44 g/mol
Exact Mass453.02
IUPAC Name1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide
SMILESO=S(=O)(Nc1nccs1)c1ccc2c(-c3ccc(C(F)(F)F)cc3F)nccc2c1
InChIInChI=1S/C19H11F4N3O2S2/c20-16-10-12(19(21,22)23)1-3-15(16)17-14-4-2-13(9-11(14)5-6-24-17)30(27,28)26-18-25-7-8-29-18/h1-10H,(H,25,26)
InChIKeyNSFZLQWPWYAGMG-UHFFFAOYSA-N
XLogP5.32
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.44
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide?
The IUPAC name of 1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide (CID 86687502) is 1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide.
What is the SMILES notation for 1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide?
The canonical SMILES for 1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide is O=S(=O)(Nc1nccs1)c1ccc2c(-c3ccc(C(F)(F)F)cc3F)nccc2c1.
What is the InChIKey of 1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide?
The InChIKey is NSFZLQWPWYAGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F4N3O2S2/c20-16-10-12(19(21,22)23)1-3-15(16)17-14-4-2-13(9-11(14)5-6-24-17)30(27,28)26-18-25-7-8-29-18/h1-10H,(H,25,26).
What are the key properties of 1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide?
1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide has a molecular weight of 453.44 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide is sourced from PubChem (CID 86687502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).