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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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).