4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline-3-carboxamide

C23H18N2O4S — CID 46225296

IUPAC4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline-3-carboxamide
SMILESCS(=O)(=O)c1cccc(Oc2cccc(-c3c(C(N)=O)cnc4ccccc34)c2)c1
InChIInChI=1S/C23H18N2O4S/c1-30(27,28)18-9-5-8-17(13-18)29-16-7-4-6-15(12-16)22-19-10-2-3-11-21(19)25-14-20(22)23(24)26/h2-14H,1H3,(H2,24,26)
InChIKeyBRIMRPVALXEWHB-UHFFFAOYSA-N
MW418.47 g/mol
LogP4.20
Rot. Bonds5

About 4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline-3-carboxamide

4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline-3-carboxamide (PubChem CID 46225296) has the molecular formula C23H18N2O4S and a molecular weight of 418.47 g/mol. Its IUPAC name is 4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline-3-carboxamide.

Molecular Properties

Compound Name4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline-3-carboxamide
PubChem CID46225296
Molecular FormulaC23H18N2O4S
Molecular Weight418.47 g/mol
Exact Mass418.10
IUPAC Name4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline-3-carboxamide
SMILESCS(=O)(=O)c1cccc(Oc2cccc(-c3c(C(N)=O)cnc4ccccc34)c2)c1
InChIInChI=1S/C23H18N2O4S/c1-30(27,28)18-9-5-8-17(13-18)29-16-7-4-6-15(12-16)22-19-10-2-3-11-21(19)25-14-20(22)23(24)26/h2-14H,1H3,(H2,24,26)
InChIKeyBRIMRPVALXEWHB-UHFFFAOYSA-N
XLogP4.20
TPSA99.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline-3-carboxamide?
The IUPAC name of 4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline-3-carboxamide (CID 46225296) is 4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline-3-carboxamide.
What is the SMILES notation for 4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline-3-carboxamide?
The canonical SMILES for 4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline-3-carboxamide is CS(=O)(=O)c1cccc(Oc2cccc(-c3c(C(N)=O)cnc4ccccc34)c2)c1.
What is the InChIKey of 4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline-3-carboxamide?
The InChIKey is BRIMRPVALXEWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O4S/c1-30(27,28)18-9-5-8-17(13-18)29-16-7-4-6-15(12-16)22-19-10-2-3-11-21(19)25-14-20(22)23(24)26/h2-14H,1H3,(H2,24,26).
What are the key properties of 4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline-3-carboxamide?
4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline-3-carboxamide has a molecular weight of 418.47 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline-3-carboxamide is sourced from PubChem (CID 46225296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).