N-(3,4,5-trifluorophenyl)isoquinoline-5-sulfonamide

C15H9F3N2O2S — CID 25049723

IUPACN-(3,4,5-trifluorophenyl)isoquinoline-5-sulfonamide
SMILESO=S(=O)(Nc1cc(F)c(F)c(F)c1)c1cccc2cnccc12
InChIInChI=1S/C15H9F3N2O2S/c16-12-6-10(7-13(17)15(12)18)20-23(21,22)14-3-1-2-9-8-19-5-4-11(9)14/h1-8,20H
InChIKeyHHYDSBOTKKQIBE-UHFFFAOYSA-N
MW338.31 g/mol
LogP3.45
Rot. Bonds3

About N-(3,4,5-trifluorophenyl)isoquinoline-5-sulfonamide

N-(3,4,5-trifluorophenyl)isoquinoline-5-sulfonamide (PubChem CID 25049723) has the molecular formula C15H9F3N2O2S and a molecular weight of 338.31 g/mol. Its IUPAC name is N-(3,4,5-trifluorophenyl)isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-(3,4,5-trifluorophenyl)isoquinoline-5-sulfonamide
PubChem CID25049723
Molecular FormulaC15H9F3N2O2S
Molecular Weight338.31 g/mol
Exact Mass338.03
IUPAC NameN-(3,4,5-trifluorophenyl)isoquinoline-5-sulfonamide
SMILESO=S(=O)(Nc1cc(F)c(F)c(F)c1)c1cccc2cnccc12
InChIInChI=1S/C15H9F3N2O2S/c16-12-6-10(7-13(17)15(12)18)20-23(21,22)14-3-1-2-9-8-19-5-4-11(9)14/h1-8,20H
InChIKeyHHYDSBOTKKQIBE-UHFFFAOYSA-N
XLogP3.45
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(6-chloro-2-pyridinyl)isoquinoline-5-sulfonamide
CID 104821384
N-(3-tert-butyl-1-methylpyrazol-5-yl)isoquinoline-5-sulfonamide
CID 25048684
2-chloro-N-(3,4,5-trifluorophenyl)pyridine-3-sulfonamide
CID 62814206
N-(3-aminopropyl)isoquinoline-5-sulfonamide
CID 14326791
N-(4-tert-butyl-2-chlorophenyl)isoquinoline-5-sulfonamide
CID 3817645
N-(2-bromo-4-propan-2-ylphenyl)isoquinoline-5-sulfonamide
CID 3573164
N-[(2-chloro-4-fluorophenyl)methyl]isoquinoline-5-sulfonamide
CID 25042474
N-(2-aminocyclopropyl)isoquinoline-5-sulfonamide
CID 43597051
2-hydroxy-N-isoquinolin-5-ylbenzenesulfonamide
CID 81235485
N-[(2R)-3,3-dimethylbutan-2-yl]isoquinoline-5-sulfonamide
CID 25040448
isoquinoline-5-sulfonamide;trihydrochloride
CID 140968257
3-(isoquinolin-5-ylsulfonylamino)-2-methylbenzoic acid
CID 131962177

Frequently Asked Questions

What is the IUPAC name of N-(3,4,5-trifluorophenyl)isoquinoline-5-sulfonamide?
The IUPAC name of N-(3,4,5-trifluorophenyl)isoquinoline-5-sulfonamide (CID 25049723) is N-(3,4,5-trifluorophenyl)isoquinoline-5-sulfonamide.
What is the SMILES notation for N-(3,4,5-trifluorophenyl)isoquinoline-5-sulfonamide?
The canonical SMILES for N-(3,4,5-trifluorophenyl)isoquinoline-5-sulfonamide is O=S(=O)(Nc1cc(F)c(F)c(F)c1)c1cccc2cnccc12.
What is the InChIKey of N-(3,4,5-trifluorophenyl)isoquinoline-5-sulfonamide?
The InChIKey is HHYDSBOTKKQIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N2O2S/c16-12-6-10(7-13(17)15(12)18)20-23(21,22)14-3-1-2-9-8-19-5-4-11(9)14/h1-8,20H.
What are the key properties of N-(3,4,5-trifluorophenyl)isoquinoline-5-sulfonamide?
N-(3,4,5-trifluorophenyl)isoquinoline-5-sulfonamide has a molecular weight of 338.31 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4,5-trifluorophenyl)isoquinoline-5-sulfonamide is sourced from PubChem (CID 25049723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).