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

C19H13F3N4O3S2 — CID 71585637

IUPAC1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide
SMILESCOc1cc(C(F)(F)F)ccc1-c1nccc2cc(S(=O)(=O)Nc3nncs3)ccc12
InChIInChI=1S/C19H13F3N4O3S2/c1-29-16-9-12(19(20,21)22)2-4-15(16)17-14-5-3-13(8-11(14)6-7-23-17)31(27,28)26-18-25-24-10-30-18/h2-10H,1H3,(H,25,26)
InChIKeyIREBMKGRRNEYSX-UHFFFAOYSA-N
MW466.47 g/mol
LogP4.58
Rot. Bonds5

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

1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide (PubChem CID 71585637) has the molecular formula C19H13F3N4O3S2 and a molecular weight of 466.47 g/mol. Its IUPAC name is 1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide.

Molecular Properties

Compound Name1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide
PubChem CID71585637
Molecular FormulaC19H13F3N4O3S2
Molecular Weight466.47 g/mol
Exact Mass466.04
IUPAC Name1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide
SMILESCOc1cc(C(F)(F)F)ccc1-c1nccc2cc(S(=O)(=O)Nc3nncs3)ccc12
InChIInChI=1S/C19H13F3N4O3S2/c1-29-16-9-12(19(20,21)22)2-4-15(16)17-14-5-3-13(8-11(14)6-7-23-17)31(27,28)26-18-25-24-10-30-18/h2-10H,1H3,(H,25,26)
InChIKeyIREBMKGRRNEYSX-UHFFFAOYSA-N
XLogP4.58
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.47
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide?
The IUPAC name of 1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide (CID 71585637) is 1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide.
What is the SMILES notation for 1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide?
The canonical SMILES for 1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide is COc1cc(C(F)(F)F)ccc1-c1nccc2cc(S(=O)(=O)Nc3nncs3)ccc12.
What is the InChIKey of 1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide?
The InChIKey is IREBMKGRRNEYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4O3S2/c1-29-16-9-12(19(20,21)22)2-4-15(16)17-14-5-3-13(8-11(14)6-7-23-17)31(27,28)26-18-25-24-10-30-18/h2-10H,1H3,(H,25,26).
What are the key properties of 1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide?
1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide has a molecular weight of 466.47 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)isoquinoline-6-sulfonamide is sourced from PubChem (CID 71585637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).