2,6-dichloro-4-isoquinolin-5-yl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

C21H18Cl2N4O2S — CID 57397065

IUPAC2,6-dichloro-4-isoquinolin-5-yl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(-c2cccc3cnccc23)cc1Cl
InChIInChI=1S/C21H18Cl2N4O2S/c1-12-20(13(2)27(3)25-12)26-30(28,29)21-18(22)9-15(10-19(21)23)16-6-4-5-14-11-24-8-7-17(14)16/h4-11,26H,1-3H3
InChIKeyVRGIRQGXJQIDQS-UHFFFAOYSA-N
MW461.37 g/mol
LogP5.36
Rot. Bonds4

About 2,6-dichloro-4-isoquinolin-5-yl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

2,6-dichloro-4-isoquinolin-5-yl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (PubChem CID 57397065) has the molecular formula C21H18Cl2N4O2S and a molecular weight of 461.37 g/mol. Its IUPAC name is 2,6-dichloro-4-isoquinolin-5-yl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,6-dichloro-4-isoquinolin-5-yl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
PubChem CID57397065
Molecular FormulaC21H18Cl2N4O2S
Molecular Weight461.37 g/mol
Exact Mass460.05
IUPAC Name2,6-dichloro-4-isoquinolin-5-yl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(-c2cccc3cnccc23)cc1Cl
InChIInChI=1S/C21H18Cl2N4O2S/c1-12-20(13(2)27(3)25-12)26-30(28,29)21-18(22)9-15(10-19(21)23)16-6-4-5-14-11-24-8-7-17(14)16/h4-11,26H,1-3H3
InChIKeyVRGIRQGXJQIDQS-UHFFFAOYSA-N
XLogP5.36
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.37
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-isoquinolin-5-yl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The IUPAC name of 2,6-dichloro-4-isoquinolin-5-yl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (CID 57397065) is 2,6-dichloro-4-isoquinolin-5-yl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 2,6-dichloro-4-isoquinolin-5-yl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The canonical SMILES for 2,6-dichloro-4-isoquinolin-5-yl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(-c2cccc3cnccc23)cc1Cl.
What is the InChIKey of 2,6-dichloro-4-isoquinolin-5-yl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The InChIKey is VRGIRQGXJQIDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N4O2S/c1-12-20(13(2)27(3)25-12)26-30(28,29)21-18(22)9-15(10-19(21)23)16-6-4-5-14-11-24-8-7-17(14)16/h4-11,26H,1-3H3.
What are the key properties of 2,6-dichloro-4-isoquinolin-5-yl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
2,6-dichloro-4-isoquinolin-5-yl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide has a molecular weight of 461.37 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-isoquinolin-5-yl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 57397065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).