1-[2-methoxy-5-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide

C20H14F3N3O3S2 — CID 71585532

IUPAC1-[2-methoxy-5-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide
SMILESCOc1ccc(C(F)(F)F)cc1-c1nccc2cc(S(=O)(=O)Nc3nccs3)ccc12
InChIInChI=1S/C20H14F3N3O3S2/c1-29-17-5-2-13(20(21,22)23)11-16(17)18-15-4-3-14(10-12(15)6-7-24-18)31(27,28)26-19-25-8-9-30-19/h2-11H,1H3,(H,25,26)
InChIKeyBOCRVGGMHDKFRB-UHFFFAOYSA-N
MW465.48 g/mol
LogP5.19
Rot. Bonds5

About 1-[2-methoxy-5-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide

1-[2-methoxy-5-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide (PubChem CID 71585532) has the molecular formula C20H14F3N3O3S2 and a molecular weight of 465.48 g/mol. Its IUPAC name is 1-[2-methoxy-5-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide.

Molecular Properties

Compound Name1-[2-methoxy-5-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide
PubChem CID71585532
Molecular FormulaC20H14F3N3O3S2
Molecular Weight465.48 g/mol
Exact Mass465.04
IUPAC Name1-[2-methoxy-5-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide
SMILESCOc1ccc(C(F)(F)F)cc1-c1nccc2cc(S(=O)(=O)Nc3nccs3)ccc12
InChIInChI=1S/C20H14F3N3O3S2/c1-29-17-5-2-13(20(21,22)23)11-16(17)18-15-4-3-14(10-12(15)6-7-24-18)31(27,28)26-19-25-8-9-30-19/h2-11H,1H3,(H,25,26)
InChIKeyBOCRVGGMHDKFRB-UHFFFAOYSA-N
XLogP5.19
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.48
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-5-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide?
The IUPAC name of 1-[2-methoxy-5-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide (CID 71585532) is 1-[2-methoxy-5-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide.
What is the SMILES notation for 1-[2-methoxy-5-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide?
The canonical SMILES for 1-[2-methoxy-5-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide is COc1ccc(C(F)(F)F)cc1-c1nccc2cc(S(=O)(=O)Nc3nccs3)ccc12.
What is the InChIKey of 1-[2-methoxy-5-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide?
The InChIKey is BOCRVGGMHDKFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O3S2/c1-29-17-5-2-13(20(21,22)23)11-16(17)18-15-4-3-14(10-12(15)6-7-24-18)31(27,28)26-19-25-8-9-30-19/h2-11H,1H3,(H,25,26).
What are the key properties of 1-[2-methoxy-5-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide?
1-[2-methoxy-5-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide has a molecular weight of 465.48 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-5-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide is sourced from PubChem (CID 71585532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).