5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-(isoquinolin-8-ylmethylamino)benzenesulfonamide

C21H15ClF2N4O2S — CID 134585804

IUPAC5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-(isoquinolin-8-ylmethylamino)benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(F)n1)c1cc(Cl)c(NCc2cccc3ccncc23)cc1F
InChIInChI=1S/C21H15ClF2N4O2S/c22-16-9-19(31(29,30)28-21-6-2-5-20(24)27-21)17(23)10-18(16)26-11-14-4-1-3-13-7-8-25-12-15(13)14/h1-10,12,26H,11H2,(H,27,28)
InChIKeyDZTNPCWJRLRVIW-UHFFFAOYSA-N
MW460.89 g/mol
LogP4.97
Rot. Bonds6

About 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-(isoquinolin-8-ylmethylamino)benzenesulfonamide

5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-(isoquinolin-8-ylmethylamino)benzenesulfonamide (PubChem CID 134585804) has the molecular formula C21H15ClF2N4O2S and a molecular weight of 460.89 g/mol. Its IUPAC name is 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-(isoquinolin-8-ylmethylamino)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-(isoquinolin-8-ylmethylamino)benzenesulfonamide
PubChem CID134585804
Molecular FormulaC21H15ClF2N4O2S
Molecular Weight460.89 g/mol
Exact Mass460.06
IUPAC Name5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-(isoquinolin-8-ylmethylamino)benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(F)n1)c1cc(Cl)c(NCc2cccc3ccncc23)cc1F
InChIInChI=1S/C21H15ClF2N4O2S/c22-16-9-19(31(29,30)28-21-6-2-5-20(24)27-21)17(23)10-18(16)26-11-14-4-1-3-13-7-8-25-12-15(13)14/h1-10,12,26H,11H2,(H,27,28)
InChIKeyDZTNPCWJRLRVIW-UHFFFAOYSA-N
XLogP4.97
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.89
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1-aminoisoquinolin-7-yl)-N-[2-chloro-4-(2-sulfamoylphenyl)phenyl]-2-fluorobut-2-enamide
CID 10029343
N-(2-chloro-5-(isoquinolin-6-yl)pyridin-3-yl)-4-fluorobenzenesulfonamide
CID 44609857
US11174268, Example 86
CID 134585277
US11174268, Example 22
CID 134585316
US11174268, Example 200
CID 134585336
US11174268, Example 138
CID 134585400
US11174268, Example 61
CID 134585469
US11174268, Example 316
CID 134585545
US11174268, Example 131
CID 134585581
US11174268, Example 96
CID 134585610
US11174268, Example 12
CID 134585171
US11174268, Example 241
CID 134585178

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-(isoquinolin-8-ylmethylamino)benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-(isoquinolin-8-ylmethylamino)benzenesulfonamide (CID 134585804) is 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-(isoquinolin-8-ylmethylamino)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-(isoquinolin-8-ylmethylamino)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-(isoquinolin-8-ylmethylamino)benzenesulfonamide is O=S(=O)(Nc1cccc(F)n1)c1cc(Cl)c(NCc2cccc3ccncc23)cc1F.
What is the InChIKey of 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-(isoquinolin-8-ylmethylamino)benzenesulfonamide?
The InChIKey is DZTNPCWJRLRVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF2N4O2S/c22-16-9-19(31(29,30)28-21-6-2-5-20(24)27-21)17(23)10-18(16)26-11-14-4-1-3-13-7-8-25-12-15(13)14/h1-10,12,26H,11H2,(H,27,28).
What are the key properties of 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-(isoquinolin-8-ylmethylamino)benzenesulfonamide?
5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-(isoquinolin-8-ylmethylamino)benzenesulfonamide has a molecular weight of 460.89 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-(isoquinolin-8-ylmethylamino)benzenesulfonamide is sourced from PubChem (CID 134585804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).