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

C24H21FN2O2S — CID 58317942

IUPAC4-[2-fluoro-5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)methyl]phenyl]benzonitrile
SMILESCS(=O)(=O)N1CCc2c(Cc3ccc(F)c(-c4ccc(C#N)cc4)c3)cccc2C1
InChIInChI=1S/C24H21FN2O2S/c1-30(28,29)27-12-11-22-20(3-2-4-21(22)16-27)13-18-7-10-24(25)23(14-18)19-8-5-17(15-26)6-9-19/h2-10,14H,11-13,16H2,1H3
InChIKeyZKXBIDUOPFCSOP-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.27
Rot. Bonds4

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

4-[2-fluoro-5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)methyl]phenyl]benzonitrile (PubChem CID 58317942) has the molecular formula C24H21FN2O2S and a molecular weight of 420.51 g/mol. Its IUPAC name is 4-[2-fluoro-5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[2-fluoro-5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)methyl]phenyl]benzonitrile
PubChem CID58317942
Molecular FormulaC24H21FN2O2S
Molecular Weight420.51 g/mol
Exact Mass420.13
IUPAC Name4-[2-fluoro-5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)methyl]phenyl]benzonitrile
SMILESCS(=O)(=O)N1CCc2c(Cc3ccc(F)c(-c4ccc(C#N)cc4)c3)cccc2C1
InChIInChI=1S/C24H21FN2O2S/c1-30(28,29)27-12-11-22-20(3-2-4-21(22)16-27)13-18-7-10-24(25)23(14-18)19-8-5-17(15-26)6-9-19/h2-10,14H,11-13,16H2,1H3
InChIKeyZKXBIDUOPFCSOP-UHFFFAOYSA-N
XLogP4.27
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)methyl]phenyl]benzonitrile?
The IUPAC name of 4-[2-fluoro-5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)methyl]phenyl]benzonitrile (CID 58317942) is 4-[2-fluoro-5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)methyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[2-fluoro-5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)methyl]phenyl]benzonitrile?
The canonical SMILES for 4-[2-fluoro-5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)methyl]phenyl]benzonitrile is CS(=O)(=O)N1CCc2c(Cc3ccc(F)c(-c4ccc(C#N)cc4)c3)cccc2C1.
What is the InChIKey of 4-[2-fluoro-5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)methyl]phenyl]benzonitrile?
The InChIKey is ZKXBIDUOPFCSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O2S/c1-30(28,29)27-12-11-22-20(3-2-4-21(22)16-27)13-18-7-10-24(25)23(14-18)19-8-5-17(15-26)6-9-19/h2-10,14H,11-13,16H2,1H3.
What are the key properties of 4-[2-fluoro-5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)methyl]phenyl]benzonitrile?
4-[2-fluoro-5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)methyl]phenyl]benzonitrile has a molecular weight of 420.51 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)methyl]phenyl]benzonitrile is sourced from PubChem (CID 58317942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).