3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoic acid

C17H17NO5S — CID 2385964

IUPAC3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)N1CCCc2ccccc21
InChIInChI=1S/C17H17NO5S/c1-23-15-9-8-13(17(19)20)11-16(15)24(21,22)18-10-4-6-12-5-2-3-7-14(12)18/h2-3,5,7-9,11H,4,6,10H2,1H3,(H,19,20)
InChIKeySOWMMLZAHCJTDH-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.53
Rot. Bonds4

About 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoic acid

3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoic acid (PubChem CID 2385964) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoic acid
PubChem CID2385964
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Name3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)N1CCCc2ccccc21
InChIInChI=1S/C17H17NO5S/c1-23-15-9-8-13(17(19)20)11-16(15)24(21,22)18-10-4-6-12-5-2-3-7-14(12)18/h2-3,5,7-9,11H,4,6,10H2,1H3,(H,19,20)
InChIKeySOWMMLZAHCJTDH-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 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoic acid?
The IUPAC name of 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoic acid (CID 2385964) is 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoic acid.
What is the SMILES notation for 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoic acid?
The canonical SMILES for 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1S(=O)(=O)N1CCCc2ccccc21.
What is the InChIKey of 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoic acid?
The InChIKey is SOWMMLZAHCJTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5S/c1-23-15-9-8-13(17(19)20)11-16(15)24(21,22)18-10-4-6-12-5-2-3-7-14(12)18/h2-3,5,7-9,11H,4,6,10H2,1H3,(H,19,20).
What are the key properties of 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoic acid?
3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoic 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 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoic acid is sourced from PubChem (CID 2385964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).