4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline-8-carbonitrile;4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline-8-carboxylic acid

C46H33N3O8S2 — CID 159890610

IUPAC4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline-8-carbonitrile;4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline-8-carboxylic acid
SMILESCS(=O)(=O)c1cccc(Oc2cccc(-c3ccnc4c(C#N)cccc34)c2)c1.CS(=O)(=O)c1cccc(Oc2cccc(-c3ccnc4c(C(=O)O)cccc34)c2)c1
InChIInChI=1S/C23H16N2O3S.C23H17NO5S/c1-29(26,27)20-9-4-8-19(14-20)28-18-7-2-5-16(13-18)21-11-12-25-23-17(15-24)6-3-10-22(21)23;1-30(27,28)18-8-3-7-17(14-18)29-16-6-2-5-15(13-16)19-11-12-24-22-20(19)9-4-10-21(22)23(25)26/h2-14H,1H3;2-14H,1H3,(H,25,26)
InChIKeyNURYJMAWXXRIRG-UHFFFAOYSA-N
MW819.92 g/mol
LogP9.77
Rot. Bonds9

About 4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline-8-carbonitrile;4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline-8-carboxylic acid

4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline-8-carbonitrile;4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline-8-carboxylic acid (PubChem CID 159890610) has the molecular formula C46H33N3O8S2 and a molecular weight of 819.92 g/mol. Its IUPAC name is 4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline-8-carbonitrile;4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline-8-carboxylic acid.

Molecular Properties

Compound Name4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline-8-carbonitrile;4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline-8-carboxylic acid
PubChem CID159890610
Molecular FormulaC46H33N3O8S2
Molecular Weight819.92 g/mol
Exact Mass819.17
IUPAC Name4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline-8-carbonitrile;4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline-8-carboxylic acid
SMILESCS(=O)(=O)c1cccc(Oc2cccc(-c3ccnc4c(C#N)cccc34)c2)c1.CS(=O)(=O)c1cccc(Oc2cccc(-c3ccnc4c(C(=O)O)cccc34)c2)c1
InChIInChI=1S/C23H16N2O3S.C23H17NO5S/c1-29(26,27)20-9-4-8-19(14-20)28-18-7-2-5-16(13-18)21-11-12-25-23-17(15-24)6-3-10-22(21)23;1-30(27,28)18-8-3-7-17(14-18)29-16-6-2-5-15(13-16)19-11-12-24-22-20(19)9-4-10-21(22)23(25)26/h2-14H,1H3;2-14H,1H3,(H,25,26)
InChIKeyNURYJMAWXXRIRG-UHFFFAOYSA-N
XLogP9.77
TPSA173.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.92
LogP ≤ 59.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline-8-carbonitrile;4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline-8-carboxylic acid?
The IUPAC name of 4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline-8-carbonitrile;4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline-8-carboxylic acid (CID 159890610) is 4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline-8-carbonitrile;4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline-8-carboxylic acid.
What is the SMILES notation for 4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline-8-carbonitrile;4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline-8-carboxylic acid?
The canonical SMILES for 4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline-8-carbonitrile;4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline-8-carboxylic acid is CS(=O)(=O)c1cccc(Oc2cccc(-c3ccnc4c(C#N)cccc34)c2)c1.CS(=O)(=O)c1cccc(Oc2cccc(-c3ccnc4c(C(=O)O)cccc34)c2)c1.
What is the InChIKey of 4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline-8-carbonitrile;4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline-8-carboxylic acid?
The InChIKey is NURYJMAWXXRIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O3S.C23H17NO5S/c1-29(26,27)20-9-4-8-19(14-20)28-18-7-2-5-16(13-18)21-11-12-25-23-17(15-24)6-3-10-22(21)23;1-30(27,28)18-8-3-7-17(14-18)29-16-6-2-5-15(13-16)19-11-12-24-22-20(19)9-4-10-21(22)23(25)26/h2-14H,1H3;2-14H,1H3,(H,25,26).
What are the key properties of 4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline-8-carbonitrile;4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline-8-carboxylic acid?
4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline-8-carbonitrile;4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline-8-carboxylic acid has a molecular weight of 819.92 g/mol, XLogP of 9.77, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline-8-carbonitrile;4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline-8-carboxylic acid is sourced from PubChem (CID 159890610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).