5-[1-[(2,3-dichlorophenyl)methylamino]-8-phenylisoquinolin-3-yl]pyridine-3-sulfonamide

C27H20Cl2N4O2S — CID 118659365

IUPAC5-[1-[(2,3-dichlorophenyl)methylamino]-8-phenylisoquinolin-3-yl]pyridine-3-sulfonamide
SMILESNS(=O)(=O)c1cncc(-c2cc3cccc(-c4ccccc4)c3c(NCc3cccc(Cl)c3Cl)n2)c1
InChIInChI=1S/C27H20Cl2N4O2S/c28-23-11-5-9-19(26(23)29)15-32-27-25-18(8-4-10-22(25)17-6-2-1-3-7-17)13-24(33-27)20-12-21(16-31-14-20)36(30,34)35/h1-14,16H,15H2,(H,32,33)(H2,30,34,35)
InChIKeyHAHYEZOFDYIMPD-UHFFFAOYSA-N
MW535.46 g/mol
LogP6.53
Rot. Bonds6

About 5-[1-[(2,3-dichlorophenyl)methylamino]-8-phenylisoquinolin-3-yl]pyridine-3-sulfonamide

5-[1-[(2,3-dichlorophenyl)methylamino]-8-phenylisoquinolin-3-yl]pyridine-3-sulfonamide (PubChem CID 118659365) has the molecular formula C27H20Cl2N4O2S and a molecular weight of 535.46 g/mol. Its IUPAC name is 5-[1-[(2,3-dichlorophenyl)methylamino]-8-phenylisoquinolin-3-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name5-[1-[(2,3-dichlorophenyl)methylamino]-8-phenylisoquinolin-3-yl]pyridine-3-sulfonamide
PubChem CID118659365
Molecular FormulaC27H20Cl2N4O2S
Molecular Weight535.46 g/mol
Exact Mass534.07
IUPAC Name5-[1-[(2,3-dichlorophenyl)methylamino]-8-phenylisoquinolin-3-yl]pyridine-3-sulfonamide
SMILESNS(=O)(=O)c1cncc(-c2cc3cccc(-c4ccccc4)c3c(NCc3cccc(Cl)c3Cl)n2)c1
InChIInChI=1S/C27H20Cl2N4O2S/c28-23-11-5-9-19(26(23)29)15-32-27-25-18(8-4-10-22(25)17-6-2-1-3-7-17)13-24(33-27)20-12-21(16-31-14-20)36(30,34)35/h1-14,16H,15H2,(H,32,33)(H2,30,34,35)
InChIKeyHAHYEZOFDYIMPD-UHFFFAOYSA-N
XLogP6.53
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.46
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[1-(benzylamino)-3-chloro-8-phenylisoquinolin-4-yl]pyridine-3-sulfonamide
CID 118659301
4-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]benzenesulfonamide
CID 118659367
2-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide
CID 90425213
5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-carbonitrile;5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-carboxamide
CID 157179339
5-[5-phenyl-4-[[(1R)-1-phenylethyl]amino]phthalazin-1-yl]pyridine-3-sulfonamide
CID 86268298
S-[5-[1-(2-phenoxyethylamino)-8-phenylisoquinolin-3-yl]-3-pyridinyl]thiohydroxylamine
CID 144706431
N-benzyl-4-(5-methylsulfonyl-3-pyridinyl)-8-phenylphthalazin-1-amine;5-[4-[(2-methylphenyl)methylamino]-5-phenylphthalazin-1-yl]pyridine-3-sulfonamide;4-(5-methyl-3-pyridinyl)-8-phenyl-N-(pyridin-2-ylmethyl)phthalazin-1-amine
CID 160673588
5-[1-(benzylamino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]pyridine-3-sulfonamide
CID 90424814
3-(5-amino-3-pyridinyl)-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine;3-chloro-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine;3-[5-(methylsulfonylmethyl)-3-pyridinyl]-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine
CID 162233653
N-tert-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide;5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide
CID 158818478
5-[1-[(2,6-difluorophenyl)methylamino]-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]pyridine-3-sulfonamide
CID 86270205
5-[5-(2-chlorophenyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
CID 90386121

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(2,3-dichlorophenyl)methylamino]-8-phenylisoquinolin-3-yl]pyridine-3-sulfonamide?
The IUPAC name of 5-[1-[(2,3-dichlorophenyl)methylamino]-8-phenylisoquinolin-3-yl]pyridine-3-sulfonamide (CID 118659365) is 5-[1-[(2,3-dichlorophenyl)methylamino]-8-phenylisoquinolin-3-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 5-[1-[(2,3-dichlorophenyl)methylamino]-8-phenylisoquinolin-3-yl]pyridine-3-sulfonamide?
The canonical SMILES for 5-[1-[(2,3-dichlorophenyl)methylamino]-8-phenylisoquinolin-3-yl]pyridine-3-sulfonamide is NS(=O)(=O)c1cncc(-c2cc3cccc(-c4ccccc4)c3c(NCc3cccc(Cl)c3Cl)n2)c1.
What is the InChIKey of 5-[1-[(2,3-dichlorophenyl)methylamino]-8-phenylisoquinolin-3-yl]pyridine-3-sulfonamide?
The InChIKey is HAHYEZOFDYIMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl2N4O2S/c28-23-11-5-9-19(26(23)29)15-32-27-25-18(8-4-10-22(25)17-6-2-1-3-7-17)13-24(33-27)20-12-21(16-31-14-20)36(30,34)35/h1-14,16H,15H2,(H,32,33)(H2,30,34,35).
What are the key properties of 5-[1-[(2,3-dichlorophenyl)methylamino]-8-phenylisoquinolin-3-yl]pyridine-3-sulfonamide?
5-[1-[(2,3-dichlorophenyl)methylamino]-8-phenylisoquinolin-3-yl]pyridine-3-sulfonamide has a molecular weight of 535.46 g/mol, XLogP of 6.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(2,3-dichlorophenyl)methylamino]-8-phenylisoquinolin-3-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 118659365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).