1-(4-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid

C17H17NO5S — CID 52582817

IUPAC1-(4-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N2CCCc3cc(C(=O)O)ccc32)cc1
InChIInChI=1S/C17H17NO5S/c1-23-14-5-7-15(8-6-14)24(21,22)18-10-2-3-12-11-13(17(19)20)4-9-16(12)18/h4-9,11H,2-3,10H2,1H3,(H,19,20)
InChIKeyQQUDFBWMSZVBJB-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.53
Rot. Bonds4

About 1-(4-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid

1-(4-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid (PubChem CID 52582817) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid.

Molecular Properties

Compound Name1-(4-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid
PubChem CID52582817
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Name1-(4-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N2CCCc3cc(C(=O)O)ccc32)cc1
InChIInChI=1S/C17H17NO5S/c1-23-14-5-7-15(8-6-14)24(21,22)18-10-2-3-12-11-13(17(19)20)4-9-16(12)18/h4-9,11H,2-3,10H2,1H3,(H,19,20)
InChIKeyQQUDFBWMSZVBJB-UHFFFAOYSA-N
XLogP2.53
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid?
The IUPAC name of 1-(4-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid (CID 52582817) is 1-(4-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid.
What is the SMILES notation for 1-(4-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid?
The canonical SMILES for 1-(4-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid is COc1ccc(S(=O)(=O)N2CCCc3cc(C(=O)O)ccc32)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid?
The InChIKey is QQUDFBWMSZVBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5S/c1-23-14-5-7-15(8-6-14)24(21,22)18-10-2-3-12-11-13(17(19)20)4-9-16(12)18/h4-9,11H,2-3,10H2,1H3,(H,19,20).
What are the key properties of 1-(4-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid?
1-(4-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid has a molecular weight of 347.39 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid is sourced from PubChem (CID 52582817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).