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

C23H17ClN2O4S — CID 46191159

IUPAC8-chloro-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline-3-carboxamide
SMILESCS(=O)(=O)c1cccc(Oc2cccc(-c3c(C(N)=O)cnc4c(Cl)cccc34)c2)c1
InChIInChI=1S/C23H17ClN2O4S/c1-31(28,29)17-8-3-7-16(12-17)30-15-6-2-5-14(11-15)21-18-9-4-10-20(24)22(18)26-13-19(21)23(25)27/h2-13H,1H3,(H2,25,27)
InChIKeyAIOWJRXDKURKOW-UHFFFAOYSA-N
MW452.92 g/mol
LogP4.85
Rot. Bonds5

About 8-chloro-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline-3-carboxamide

8-chloro-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline-3-carboxamide (PubChem CID 46191159) has the molecular formula C23H17ClN2O4S and a molecular weight of 452.92 g/mol. Its IUPAC name is 8-chloro-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline-3-carboxamide.

Molecular Properties

Compound Name8-chloro-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline-3-carboxamide
PubChem CID46191159
Molecular FormulaC23H17ClN2O4S
Molecular Weight452.92 g/mol
Exact Mass452.06
IUPAC Name8-chloro-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline-3-carboxamide
SMILESCS(=O)(=O)c1cccc(Oc2cccc(-c3c(C(N)=O)cnc4c(Cl)cccc34)c2)c1
InChIInChI=1S/C23H17ClN2O4S/c1-31(28,29)17-8-3-7-16(12-17)30-15-6-2-5-14(11-15)21-18-9-4-10-20(24)22(18)26-13-19(21)23(25)27/h2-13H,1H3,(H2,25,27)
InChIKeyAIOWJRXDKURKOW-UHFFFAOYSA-N
XLogP4.85
TPSA99.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.92
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline-3-carboxamide?
The IUPAC name of 8-chloro-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline-3-carboxamide (CID 46191159) is 8-chloro-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline-3-carboxamide.
What is the SMILES notation for 8-chloro-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline-3-carboxamide?
The canonical SMILES for 8-chloro-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline-3-carboxamide is CS(=O)(=O)c1cccc(Oc2cccc(-c3c(C(N)=O)cnc4c(Cl)cccc34)c2)c1.
What is the InChIKey of 8-chloro-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline-3-carboxamide?
The InChIKey is AIOWJRXDKURKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2O4S/c1-31(28,29)17-8-3-7-16(12-17)30-15-6-2-5-14(11-15)21-18-9-4-10-20(24)22(18)26-13-19(21)23(25)27/h2-13H,1H3,(H2,25,27).
What are the key properties of 8-chloro-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline-3-carboxamide?
8-chloro-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline-3-carboxamide has a molecular weight of 452.92 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline-3-carboxamide is sourced from PubChem (CID 46191159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).