4-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]benzenesulfonamide

C27H22N4O2S — CID 118659367

IUPAC4-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2cc3cccc(-c4ccccc4)c3c(NCc3ccccn3)n2)cc1
InChIInChI=1S/C27H22N4O2S/c28-34(32,33)23-14-12-20(13-15-23)25-17-21-9-6-11-24(19-7-2-1-3-8-19)26(21)27(31-25)30-18-22-10-4-5-16-29-22/h1-17H,18H2,(H,30,31)(H2,28,32,33)
InChIKeyUAKADZQUCJEHSJ-UHFFFAOYSA-N
MW466.57 g/mol
LogP5.22
Rot. Bonds6

About 4-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]benzenesulfonamide

4-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]benzenesulfonamide (PubChem CID 118659367) has the molecular formula C27H22N4O2S and a molecular weight of 466.57 g/mol. Its IUPAC name is 4-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]benzenesulfonamide
PubChem CID118659367
Molecular FormulaC27H22N4O2S
Molecular Weight466.57 g/mol
Exact Mass466.15
IUPAC Name4-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2cc3cccc(-c4ccccc4)c3c(NCc3ccccn3)n2)cc1
InChIInChI=1S/C27H22N4O2S/c28-34(32,33)23-14-12-20(13-15-23)25-17-21-9-6-11-24(19-7-2-1-3-8-19)26(21)27(31-25)30-18-22-10-4-5-16-29-22/h1-17H,18H2,(H,30,31)(H2,28,32,33)
InChIKeyUAKADZQUCJEHSJ-UHFFFAOYSA-N
XLogP5.22
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.57
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]benzenesulfonamide?
The IUPAC name of 4-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]benzenesulfonamide (CID 118659367) is 4-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]benzenesulfonamide?
The canonical SMILES for 4-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2cc3cccc(-c4ccccc4)c3c(NCc3ccccn3)n2)cc1.
What is the InChIKey of 4-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]benzenesulfonamide?
The InChIKey is UAKADZQUCJEHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O2S/c28-34(32,33)23-14-12-20(13-15-23)25-17-21-9-6-11-24(19-7-2-1-3-8-19)26(21)27(31-25)30-18-22-10-4-5-16-29-22/h1-17H,18H2,(H,30,31)(H2,28,32,33).
What are the key properties of 4-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]benzenesulfonamide?
4-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]benzenesulfonamide has a molecular weight of 466.57 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]benzenesulfonamide is sourced from PubChem (CID 118659367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).