2-[3-(4-fluorophenyl)phenyl]sulfonyl-6-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinoline-8-carbonitrile

C24H19FN2O4S — CID 58147153

IUPAC2-[3-(4-fluorophenyl)phenyl]sulfonyl-6-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinoline-8-carbonitrile
SMILESN#Cc1cc(C(=O)CO)cc2c1CN(S(=O)(=O)c1cccc(-c3ccc(F)cc3)c1)CC2
InChIInChI=1S/C24H19FN2O4S/c25-21-6-4-16(5-7-21)17-2-1-3-22(12-17)32(30,31)27-9-8-18-10-19(24(29)15-28)11-20(13-26)23(18)14-27/h1-7,10-12,28H,8-9,14-15H2
InChIKeyIVUQSFKCIWUILH-UHFFFAOYSA-N
MW450.49 g/mol
LogP3.29
Rot. Bonds5

About 2-[3-(4-fluorophenyl)phenyl]sulfonyl-6-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinoline-8-carbonitrile

2-[3-(4-fluorophenyl)phenyl]sulfonyl-6-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinoline-8-carbonitrile (PubChem CID 58147153) has the molecular formula C24H19FN2O4S and a molecular weight of 450.49 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)phenyl]sulfonyl-6-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinoline-8-carbonitrile.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)phenyl]sulfonyl-6-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinoline-8-carbonitrile
PubChem CID58147153
Molecular FormulaC24H19FN2O4S
Molecular Weight450.49 g/mol
Exact Mass450.10
IUPAC Name2-[3-(4-fluorophenyl)phenyl]sulfonyl-6-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinoline-8-carbonitrile
SMILESN#Cc1cc(C(=O)CO)cc2c1CN(S(=O)(=O)c1cccc(-c3ccc(F)cc3)c1)CC2
InChIInChI=1S/C24H19FN2O4S/c25-21-6-4-16(5-7-21)17-2-1-3-22(12-17)32(30,31)27-9-8-18-10-19(24(29)15-28)11-20(13-26)23(18)14-27/h1-7,10-12,28H,8-9,14-15H2
InChIKeyIVUQSFKCIWUILH-UHFFFAOYSA-N
XLogP3.29
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)phenyl]sulfonyl-6-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinoline-8-carbonitrile?
The IUPAC name of 2-[3-(4-fluorophenyl)phenyl]sulfonyl-6-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinoline-8-carbonitrile (CID 58147153) is 2-[3-(4-fluorophenyl)phenyl]sulfonyl-6-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinoline-8-carbonitrile.
What is the SMILES notation for 2-[3-(4-fluorophenyl)phenyl]sulfonyl-6-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinoline-8-carbonitrile?
The canonical SMILES for 2-[3-(4-fluorophenyl)phenyl]sulfonyl-6-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinoline-8-carbonitrile is N#Cc1cc(C(=O)CO)cc2c1CN(S(=O)(=O)c1cccc(-c3ccc(F)cc3)c1)CC2.
What is the InChIKey of 2-[3-(4-fluorophenyl)phenyl]sulfonyl-6-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinoline-8-carbonitrile?
The InChIKey is IVUQSFKCIWUILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN2O4S/c25-21-6-4-16(5-7-21)17-2-1-3-22(12-17)32(30,31)27-9-8-18-10-19(24(29)15-28)11-20(13-26)23(18)14-27/h1-7,10-12,28H,8-9,14-15H2.
What are the key properties of 2-[3-(4-fluorophenyl)phenyl]sulfonyl-6-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinoline-8-carbonitrile?
2-[3-(4-fluorophenyl)phenyl]sulfonyl-6-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinoline-8-carbonitrile has a molecular weight of 450.49 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)phenyl]sulfonyl-6-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinoline-8-carbonitrile is sourced from PubChem (CID 58147153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).