1-(benzenesulfonyl)-4-oxoquinolizine-3-carboxylic acid

C16H11NO5S — CID 14600464

IUPAC1-(benzenesulfonyl)-4-oxoquinolizine-3-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)c2ccccc2)c2ccccn2c1=O
InChIInChI=1S/C16H11NO5S/c18-15-12(16(19)20)10-14(13-8-4-5-9-17(13)15)23(21,22)11-6-2-1-3-7-11/h1-10H,(H,19,20)
InChIKeyZGEWCBQGIGQOQQ-UHFFFAOYSA-N
MW329.33 g/mol
LogP1.83
Rot. Bonds3

About 1-(benzenesulfonyl)-4-oxoquinolizine-3-carboxylic acid

1-(benzenesulfonyl)-4-oxoquinolizine-3-carboxylic acid (PubChem CID 14600464) has the molecular formula C16H11NO5S and a molecular weight of 329.33 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-oxoquinolizine-3-carboxylic acid
PubChem CID14600464
Molecular FormulaC16H11NO5S
Molecular Weight329.33 g/mol
Exact Mass329.04
IUPAC Name1-(benzenesulfonyl)-4-oxoquinolizine-3-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)c2ccccc2)c2ccccn2c1=O
InChIInChI=1S/C16H11NO5S/c18-15-12(16(19)20)10-14(13-8-4-5-9-17(13)15)23(21,22)11-6-2-1-3-7-11/h1-10H,(H,19,20)
InChIKeyZGEWCBQGIGQOQQ-UHFFFAOYSA-N
XLogP1.83
TPSA92.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-oxoquinolizine-3-carboxylic acid?
The IUPAC name of 1-(benzenesulfonyl)-4-oxoquinolizine-3-carboxylic acid (CID 14600464) is 1-(benzenesulfonyl)-4-oxoquinolizine-3-carboxylic acid.
What is the SMILES notation for 1-(benzenesulfonyl)-4-oxoquinolizine-3-carboxylic acid?
The canonical SMILES for 1-(benzenesulfonyl)-4-oxoquinolizine-3-carboxylic acid is O=C(O)c1cc(S(=O)(=O)c2ccccc2)c2ccccn2c1=O.
What is the InChIKey of 1-(benzenesulfonyl)-4-oxoquinolizine-3-carboxylic acid?
The InChIKey is ZGEWCBQGIGQOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO5S/c18-15-12(16(19)20)10-14(13-8-4-5-9-17(13)15)23(21,22)11-6-2-1-3-7-11/h1-10H,(H,19,20).
What are the key properties of 1-(benzenesulfonyl)-4-oxoquinolizine-3-carboxylic acid?
1-(benzenesulfonyl)-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 329.33 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 14600464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).