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

C20H13ClF3N3O3S2 — CID 86687494

IUPAC3-chloro-1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide
SMILESCOc1cc(C(F)(F)F)ccc1-c1nc(Cl)cc2cc(S(=O)(=O)Nc3nccs3)ccc12
InChIInChI=1S/C20H13ClF3N3O3S2/c1-30-16-10-12(20(22,23)24)2-4-15(16)18-14-5-3-13(8-11(14)9-17(21)26-18)32(28,29)27-19-25-6-7-31-19/h2-10H,1H3,(H,25,27)
InChIKeyJCLRDJVVHAYXCA-UHFFFAOYSA-N
MW499.92 g/mol
LogP5.84
Rot. Bonds5

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

3-chloro-1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide (PubChem CID 86687494) has the molecular formula C20H13ClF3N3O3S2 and a molecular weight of 499.92 g/mol. Its IUPAC name is 3-chloro-1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide.

Molecular Properties

Compound Name3-chloro-1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide
PubChem CID86687494
Molecular FormulaC20H13ClF3N3O3S2
Molecular Weight499.92 g/mol
Exact Mass499.00
IUPAC Name3-chloro-1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide
SMILESCOc1cc(C(F)(F)F)ccc1-c1nc(Cl)cc2cc(S(=O)(=O)Nc3nccs3)ccc12
InChIInChI=1S/C20H13ClF3N3O3S2/c1-30-16-10-12(20(22,23)24)2-4-15(16)18-14-5-3-13(8-11(14)9-17(21)26-18)32(28,29)27-19-25-6-7-31-19/h2-10H,1H3,(H,25,27)
InChIKeyJCLRDJVVHAYXCA-UHFFFAOYSA-N
XLogP5.84
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.92
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide?
The IUPAC name of 3-chloro-1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide (CID 86687494) is 3-chloro-1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide.
What is the SMILES notation for 3-chloro-1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide?
The canonical SMILES for 3-chloro-1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide is COc1cc(C(F)(F)F)ccc1-c1nc(Cl)cc2cc(S(=O)(=O)Nc3nccs3)ccc12.
What is the InChIKey of 3-chloro-1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide?
The InChIKey is JCLRDJVVHAYXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N3O3S2/c1-30-16-10-12(20(22,23)24)2-4-15(16)18-14-5-3-13(8-11(14)9-17(21)26-18)32(28,29)27-19-25-6-7-31-19/h2-10H,1H3,(H,25,27).
What are the key properties of 3-chloro-1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide?
3-chloro-1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide has a molecular weight of 499.92 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide is sourced from PubChem (CID 86687494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).