3-[2-(4-iodo-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]benzonitrile

C24H21IN2O2S — CID 134414612

IUPAC3-[2-(4-iodo-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]benzonitrile
SMILESCc1cc(I)cc(C)c1S(=O)(=O)N1CCc2cc(-c3cccc(C#N)c3)ccc2C1
InChIInChI=1S/C24H21IN2O2S/c1-16-10-23(25)11-17(2)24(16)30(28,29)27-9-8-21-13-20(6-7-22(21)15-27)19-5-3-4-18(12-19)14-26/h3-7,10-13H,8-9,15H2,1-2H3
InChIKeyWBZRMOSWFCTIGW-UHFFFAOYSA-N
MW528.42 g/mol
LogP5.19
Rot. Bonds3

About 3-[2-(4-iodo-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]benzonitrile

3-[2-(4-iodo-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]benzonitrile (PubChem CID 134414612) has the molecular formula C24H21IN2O2S and a molecular weight of 528.42 g/mol. Its IUPAC name is 3-[2-(4-iodo-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-(4-iodo-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]benzonitrile
PubChem CID134414612
Molecular FormulaC24H21IN2O2S
Molecular Weight528.42 g/mol
Exact Mass528.04
IUPAC Name3-[2-(4-iodo-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]benzonitrile
SMILESCc1cc(I)cc(C)c1S(=O)(=O)N1CCc2cc(-c3cccc(C#N)c3)ccc2C1
InChIInChI=1S/C24H21IN2O2S/c1-16-10-23(25)11-17(2)24(16)30(28,29)27-9-8-21-13-20(6-7-22(21)15-27)19-5-3-4-18(12-19)14-26/h3-7,10-13H,8-9,15H2,1-2H3
InChIKeyWBZRMOSWFCTIGW-UHFFFAOYSA-N
XLogP5.19
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.42
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-iodo-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]benzonitrile?
The IUPAC name of 3-[2-(4-iodo-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]benzonitrile (CID 134414612) is 3-[2-(4-iodo-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]benzonitrile.
What is the SMILES notation for 3-[2-(4-iodo-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]benzonitrile?
The canonical SMILES for 3-[2-(4-iodo-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]benzonitrile is Cc1cc(I)cc(C)c1S(=O)(=O)N1CCc2cc(-c3cccc(C#N)c3)ccc2C1.
What is the InChIKey of 3-[2-(4-iodo-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]benzonitrile?
The InChIKey is WBZRMOSWFCTIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21IN2O2S/c1-16-10-23(25)11-17(2)24(16)30(28,29)27-9-8-21-13-20(6-7-22(21)15-27)19-5-3-4-18(12-19)14-26/h3-7,10-13H,8-9,15H2,1-2H3.
What are the key properties of 3-[2-(4-iodo-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]benzonitrile?
3-[2-(4-iodo-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]benzonitrile has a molecular weight of 528.42 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-iodo-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]benzonitrile is sourced from PubChem (CID 134414612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).