4-[(4-methyl-3-oxo-2H-quinoxalin-1-yl)sulfonyl]benzoic acid

C16H14N2O5S — CID 110713476

IUPAC4-[(4-methyl-3-oxo-2H-quinoxalin-1-yl)sulfonyl]benzoic acid
SMILESCN1C(=O)CN(S(=O)(=O)c2ccc(C(=O)O)cc2)c2ccccc21
InChIInChI=1S/C16H14N2O5S/c1-17-13-4-2-3-5-14(13)18(10-15(17)19)24(22,23)12-8-6-11(7-9-12)16(20)21/h2-9H,10H2,1H3,(H,20,21)
InChIKeyBYAQVLZXRRQLEI-UHFFFAOYSA-N
MW346.36 g/mol
LogP1.56
Rot. Bonds3

About 4-[(4-methyl-3-oxo-2H-quinoxalin-1-yl)sulfonyl]benzoic acid

4-[(4-methyl-3-oxo-2H-quinoxalin-1-yl)sulfonyl]benzoic acid (PubChem CID 110713476) has the molecular formula C16H14N2O5S and a molecular weight of 346.36 g/mol. Its IUPAC name is 4-[(4-methyl-3-oxo-2H-quinoxalin-1-yl)sulfonyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-methyl-3-oxo-2H-quinoxalin-1-yl)sulfonyl]benzoic acid
PubChem CID110713476
Molecular FormulaC16H14N2O5S
Molecular Weight346.36 g/mol
Exact Mass346.06
IUPAC Name4-[(4-methyl-3-oxo-2H-quinoxalin-1-yl)sulfonyl]benzoic acid
SMILESCN1C(=O)CN(S(=O)(=O)c2ccc(C(=O)O)cc2)c2ccccc21
InChIInChI=1S/C16H14N2O5S/c1-17-13-4-2-3-5-14(13)18(10-15(17)19)24(22,23)12-8-6-11(7-9-12)16(20)21/h2-9H,10H2,1H3,(H,20,21)
InChIKeyBYAQVLZXRRQLEI-UHFFFAOYSA-N
XLogP1.56
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-3-oxo-2H-quinoxalin-1-yl)sulfonyl]benzoic acid?
The IUPAC name of 4-[(4-methyl-3-oxo-2H-quinoxalin-1-yl)sulfonyl]benzoic acid (CID 110713476) is 4-[(4-methyl-3-oxo-2H-quinoxalin-1-yl)sulfonyl]benzoic acid.
What is the SMILES notation for 4-[(4-methyl-3-oxo-2H-quinoxalin-1-yl)sulfonyl]benzoic acid?
The canonical SMILES for 4-[(4-methyl-3-oxo-2H-quinoxalin-1-yl)sulfonyl]benzoic acid is CN1C(=O)CN(S(=O)(=O)c2ccc(C(=O)O)cc2)c2ccccc21.
What is the InChIKey of 4-[(4-methyl-3-oxo-2H-quinoxalin-1-yl)sulfonyl]benzoic acid?
The InChIKey is BYAQVLZXRRQLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5S/c1-17-13-4-2-3-5-14(13)18(10-15(17)19)24(22,23)12-8-6-11(7-9-12)16(20)21/h2-9H,10H2,1H3,(H,20,21).
What are the key properties of 4-[(4-methyl-3-oxo-2H-quinoxalin-1-yl)sulfonyl]benzoic acid?
4-[(4-methyl-3-oxo-2H-quinoxalin-1-yl)sulfonyl]benzoic acid has a molecular weight of 346.36 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-3-oxo-2H-quinoxalin-1-yl)sulfonyl]benzoic acid is sourced from PubChem (CID 110713476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).