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

C22H14F3N5O2S2 — CID 86687503

IUPAC1-[2-imidazol-1-yl-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide
SMILESO=S(=O)(Nc1nccs1)c1ccc2c(-c3ccc(C(F)(F)F)cc3-n3ccnc3)nccc2c1
InChIInChI=1S/C22H14F3N5O2S2/c23-22(24,25)15-1-3-18(19(12-15)30-9-7-26-13-30)20-17-4-2-16(11-14(17)5-6-27-20)34(31,32)29-21-28-8-10-33-21/h1-13H,(H,28,29)
InChIKeySWFJQYMBRRLTCS-UHFFFAOYSA-N
MW501.52 g/mol
LogP5.36
Rot. Bonds5

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

1-[2-imidazol-1-yl-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide (PubChem CID 86687503) has the molecular formula C22H14F3N5O2S2 and a molecular weight of 501.52 g/mol. Its IUPAC name is 1-[2-imidazol-1-yl-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide.

Molecular Properties

Compound Name1-[2-imidazol-1-yl-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide
PubChem CID86687503
Molecular FormulaC22H14F3N5O2S2
Molecular Weight501.52 g/mol
Exact Mass501.05
IUPAC Name1-[2-imidazol-1-yl-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide
SMILESO=S(=O)(Nc1nccs1)c1ccc2c(-c3ccc(C(F)(F)F)cc3-n3ccnc3)nccc2c1
InChIInChI=1S/C22H14F3N5O2S2/c23-22(24,25)15-1-3-18(19(12-15)30-9-7-26-13-30)20-17-4-2-16(11-14(17)5-6-27-20)34(31,32)29-21-28-8-10-33-21/h1-13H,(H,28,29)
InChIKeySWFJQYMBRRLTCS-UHFFFAOYSA-N
XLogP5.36
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.52
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-imidazol-1-yl-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide?
The IUPAC name of 1-[2-imidazol-1-yl-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide (CID 86687503) is 1-[2-imidazol-1-yl-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide.
What is the SMILES notation for 1-[2-imidazol-1-yl-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide?
The canonical SMILES for 1-[2-imidazol-1-yl-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide is O=S(=O)(Nc1nccs1)c1ccc2c(-c3ccc(C(F)(F)F)cc3-n3ccnc3)nccc2c1.
What is the InChIKey of 1-[2-imidazol-1-yl-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide?
The InChIKey is SWFJQYMBRRLTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N5O2S2/c23-22(24,25)15-1-3-18(19(12-15)30-9-7-26-13-30)20-17-4-2-16(11-14(17)5-6-27-20)34(31,32)29-21-28-8-10-33-21/h1-13H,(H,28,29).
What are the key properties of 1-[2-imidazol-1-yl-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide?
1-[2-imidazol-1-yl-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide has a molecular weight of 501.52 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-imidazol-1-yl-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide is sourced from PubChem (CID 86687503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).