1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid

C24H22ClNO5S — CID 126480882

IUPAC1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid
SMILESCc1cc(Oc2ccc(S(=O)(=O)N3CCCc4cc(C(=O)O)ccc43)cc2)cc(C)c1Cl
InChIInChI=1S/C24H22ClNO5S/c1-15-12-20(13-16(2)23(15)25)31-19-6-8-21(9-7-19)32(29,30)26-11-3-4-17-14-18(24(27)28)5-10-22(17)26/h5-10,12-14H,3-4,11H2,1-2H3,(H,27,28)
InChIKeyKQLSOYSLAVZLOS-UHFFFAOYSA-N
MW471.96 g/mol
LogP5.59
Rot. Bonds5

About 1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid

1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid (PubChem CID 126480882) has the molecular formula C24H22ClNO5S and a molecular weight of 471.96 g/mol. Its IUPAC name is 1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid.

Molecular Properties

Compound Name1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid
PubChem CID126480882
Molecular FormulaC24H22ClNO5S
Molecular Weight471.96 g/mol
Exact Mass471.09
IUPAC Name1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid
SMILESCc1cc(Oc2ccc(S(=O)(=O)N3CCCc4cc(C(=O)O)ccc43)cc2)cc(C)c1Cl
InChIInChI=1S/C24H22ClNO5S/c1-15-12-20(13-16(2)23(15)25)31-19-6-8-21(9-7-19)32(29,30)26-11-3-4-17-14-18(24(27)28)5-10-22(17)26/h5-10,12-14H,3-4,11H2,1-2H3,(H,27,28)
InChIKeyKQLSOYSLAVZLOS-UHFFFAOYSA-N
XLogP5.59
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.96
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid?
The IUPAC name of 1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid (CID 126480882) is 1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid.
What is the SMILES notation for 1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid?
The canonical SMILES for 1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid is Cc1cc(Oc2ccc(S(=O)(=O)N3CCCc4cc(C(=O)O)ccc43)cc2)cc(C)c1Cl.
What is the InChIKey of 1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid?
The InChIKey is KQLSOYSLAVZLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClNO5S/c1-15-12-20(13-16(2)23(15)25)31-19-6-8-21(9-7-19)32(29,30)26-11-3-4-17-14-18(24(27)28)5-10-22(17)26/h5-10,12-14H,3-4,11H2,1-2H3,(H,27,28).
What are the key properties of 1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid?
1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid has a molecular weight of 471.96 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid is sourced from PubChem (CID 126480882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).