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

C24H23N3O2S — CID 154079409

IUPAC3-methyl-2-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]phenyl]benzonitrile
SMILESCc1cccc(C#N)c1-c1cccc(Nc2cccc3c2CCN(S(C)(=O)=O)C3)c1
InChIInChI=1S/C24H23N3O2S/c1-17-6-3-8-19(15-25)24(17)18-7-4-10-21(14-18)26-23-11-5-9-20-16-27(30(2,28)29)13-12-22(20)23/h3-11,14,26H,12-13,16H2,1-2H3
InChIKeyRGYASOXZRASXBF-UHFFFAOYSA-N
MW417.53 g/mol
LogP4.59
Rot. Bonds4

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

3-methyl-2-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]phenyl]benzonitrile (PubChem CID 154079409) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is 3-methyl-2-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]phenyl]benzonitrile.

Molecular Properties

Compound Name3-methyl-2-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]phenyl]benzonitrile
PubChem CID154079409
Molecular FormulaC24H23N3O2S
Molecular Weight417.53 g/mol
Exact Mass417.15
IUPAC Name3-methyl-2-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]phenyl]benzonitrile
SMILESCc1cccc(C#N)c1-c1cccc(Nc2cccc3c2CCN(S(C)(=O)=O)C3)c1
InChIInChI=1S/C24H23N3O2S/c1-17-6-3-8-19(15-25)24(17)18-7-4-10-21(14-18)26-23-11-5-9-20-16-27(30(2,28)29)13-12-22(20)23/h3-11,14,26H,12-13,16H2,1-2H3
InChIKeyRGYASOXZRASXBF-UHFFFAOYSA-N
XLogP4.59
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]phenyl]benzonitrile?
The IUPAC name of 3-methyl-2-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]phenyl]benzonitrile (CID 154079409) is 3-methyl-2-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]phenyl]benzonitrile.
What is the SMILES notation for 3-methyl-2-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]phenyl]benzonitrile?
The canonical SMILES for 3-methyl-2-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]phenyl]benzonitrile is Cc1cccc(C#N)c1-c1cccc(Nc2cccc3c2CCN(S(C)(=O)=O)C3)c1.
What is the InChIKey of 3-methyl-2-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]phenyl]benzonitrile?
The InChIKey is RGYASOXZRASXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S/c1-17-6-3-8-19(15-25)24(17)18-7-4-10-21(14-18)26-23-11-5-9-20-16-27(30(2,28)29)13-12-22(20)23/h3-11,14,26H,12-13,16H2,1-2H3.
What are the key properties of 3-methyl-2-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]phenyl]benzonitrile?
3-methyl-2-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]phenyl]benzonitrile has a molecular weight of 417.53 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]phenyl]benzonitrile is sourced from PubChem (CID 154079409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).