4-[2-methoxy-5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]phenyl]benzonitrile

C24H23N3O3S — CID 57493243

IUPAC4-[2-methoxy-5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]phenyl]benzonitrile
SMILESCOc1ccc(Nc2cccc3c2CCN(S(C)(=O)=O)C3)cc1-c1ccc(C#N)cc1
InChIInChI=1S/C24H23N3O3S/c1-30-24-11-10-20(14-22(24)18-8-6-17(15-25)7-9-18)26-23-5-3-4-19-16-27(31(2,28)29)13-12-21(19)23/h3-11,14,26H,12-13,16H2,1-2H3
InChIKeyFVGLZXIUWJGGKP-UHFFFAOYSA-N
MW433.53 g/mol
LogP4.30
Rot. Bonds5

About 4-[2-methoxy-5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]phenyl]benzonitrile

4-[2-methoxy-5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]phenyl]benzonitrile (PubChem CID 57493243) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is 4-[2-methoxy-5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[2-methoxy-5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]phenyl]benzonitrile
PubChem CID57493243
Molecular FormulaC24H23N3O3S
Molecular Weight433.53 g/mol
Exact Mass433.15
IUPAC Name4-[2-methoxy-5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]phenyl]benzonitrile
SMILESCOc1ccc(Nc2cccc3c2CCN(S(C)(=O)=O)C3)cc1-c1ccc(C#N)cc1
InChIInChI=1S/C24H23N3O3S/c1-30-24-11-10-20(14-22(24)18-8-6-17(15-25)7-9-18)26-23-5-3-4-19-16-27(31(2,28)29)13-12-21(19)23/h3-11,14,26H,12-13,16H2,1-2H3
InChIKeyFVGLZXIUWJGGKP-UHFFFAOYSA-N
XLogP4.30
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]phenyl]benzonitrile?
The IUPAC name of 4-[2-methoxy-5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]phenyl]benzonitrile (CID 57493243) is 4-[2-methoxy-5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]phenyl]benzonitrile.
What is the SMILES notation for 4-[2-methoxy-5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]phenyl]benzonitrile?
The canonical SMILES for 4-[2-methoxy-5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]phenyl]benzonitrile is COc1ccc(Nc2cccc3c2CCN(S(C)(=O)=O)C3)cc1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[2-methoxy-5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]phenyl]benzonitrile?
The InChIKey is FVGLZXIUWJGGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S/c1-30-24-11-10-20(14-22(24)18-8-6-17(15-25)7-9-18)26-23-5-3-4-19-16-27(31(2,28)29)13-12-21(19)23/h3-11,14,26H,12-13,16H2,1-2H3.
What are the key properties of 4-[2-methoxy-5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]phenyl]benzonitrile?
4-[2-methoxy-5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]phenyl]benzonitrile has a molecular weight of 433.53 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxy-5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]phenyl]benzonitrile is sourced from PubChem (CID 57493243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).