2-[(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]propanoic acid

C13H17NO5S — CID 61457991

IUPAC2-[(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]propanoic acid
SMILESCOc1cccc2c1N(S(=O)(=O)C(C)C(=O)O)CCC2
InChIInChI=1S/C13H17NO5S/c1-9(13(15)16)20(17,18)14-8-4-6-10-5-3-7-11(19-2)12(10)14/h3,5,7,9H,4,6,8H2,1-2H3,(H,15,16)
InChIKeyYKYZZRTUOSTIFV-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.25
Rot. Bonds4

About 2-[(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]propanoic acid

2-[(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]propanoic acid (PubChem CID 61457991) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-[(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]propanoic acid.

Molecular Properties

Compound Name2-[(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]propanoic acid
PubChem CID61457991
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name2-[(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]propanoic acid
SMILESCOc1cccc2c1N(S(=O)(=O)C(C)C(=O)O)CCC2
InChIInChI=1S/C13H17NO5S/c1-9(13(15)16)20(17,18)14-8-4-6-10-5-3-7-11(19-2)12(10)14/h3,5,7,9H,4,6,8H2,1-2H3,(H,15,16)
InChIKeyYKYZZRTUOSTIFV-UHFFFAOYSA-N
XLogP1.25
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]propanoic acid?
The IUPAC name of 2-[(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]propanoic acid (CID 61457991) is 2-[(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]propanoic acid.
What is the SMILES notation for 2-[(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]propanoic acid?
The canonical SMILES for 2-[(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]propanoic acid is COc1cccc2c1N(S(=O)(=O)C(C)C(=O)O)CCC2.
What is the InChIKey of 2-[(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]propanoic acid?
The InChIKey is YKYZZRTUOSTIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-9(13(15)16)20(17,18)14-8-4-6-10-5-3-7-11(19-2)12(10)14/h3,5,7,9H,4,6,8H2,1-2H3,(H,15,16).
What are the key properties of 2-[(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]propanoic acid?
2-[(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]propanoic acid has a molecular weight of 299.35 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]propanoic acid is sourced from PubChem (CID 61457991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).