3-[(3-oxo-2,4-dihydroquinoxalin-1-yl)sulfonyl]propanoic acid

C11H12N2O5S — CID 28822178

IUPAC3-[(3-oxo-2,4-dihydroquinoxalin-1-yl)sulfonyl]propanoic acid
SMILESO=C(O)CCS(=O)(=O)N1CC(=O)Nc2ccccc21
InChIInChI=1S/C11H12N2O5S/c14-10-7-13(19(17,18)6-5-11(15)16)9-4-2-1-3-8(9)12-10/h1-4H,5-7H2,(H,12,14)(H,15,16)
InChIKeyQZRICXOODQGGSY-UHFFFAOYSA-N
MW284.29 g/mol
LogP0.25
Rot. Bonds4

About 3-[(3-oxo-2,4-dihydroquinoxalin-1-yl)sulfonyl]propanoic acid

3-[(3-oxo-2,4-dihydroquinoxalin-1-yl)sulfonyl]propanoic acid (PubChem CID 28822178) has the molecular formula C11H12N2O5S and a molecular weight of 284.29 g/mol. Its IUPAC name is 3-[(3-oxo-2,4-dihydroquinoxalin-1-yl)sulfonyl]propanoic acid.

Molecular Properties

Compound Name3-[(3-oxo-2,4-dihydroquinoxalin-1-yl)sulfonyl]propanoic acid
PubChem CID28822178
Molecular FormulaC11H12N2O5S
Molecular Weight284.29 g/mol
Exact Mass284.05
IUPAC Name3-[(3-oxo-2,4-dihydroquinoxalin-1-yl)sulfonyl]propanoic acid
SMILESO=C(O)CCS(=O)(=O)N1CC(=O)Nc2ccccc21
InChIInChI=1S/C11H12N2O5S/c14-10-7-13(19(17,18)6-5-11(15)16)9-4-2-1-3-8(9)12-10/h1-4H,5-7H2,(H,12,14)(H,15,16)
InChIKeyQZRICXOODQGGSY-UHFFFAOYSA-N
XLogP0.25
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-chloroethylsulfonyl)-1,3-dihydroquinoxalin-2-one
CID 107650918
N,N-dimethyl-3-oxo-2,4-dihydroquinoxaline-1-sulfonamide
CID 55126845
4-[(2,4-difluorophenyl)methylsulfonyl]-1,3-dihydroquinoxalin-2-one
CID 86799240
4-(4-chlorophenyl)sulfonyl-1,3-dihydroquinoxalin-2-one
CID 1093239
3-(3-oxo-2,4-dihydroquinoxalin-1-yl)propanamide
CID 55028632
4-(4-phenylsulfanylbutanoyl)-1,3-dihydroquinoxalin-2-one
CID 16863999
4-(2,3-difluorophenyl)sulfonyl-1,3-dihydroquinoxalin-2-one
CID 86799239
4-(1-ethylimidazol-4-yl)sulfonyl-1,3-dihydroquinoxalin-2-one
CID 79369663
4-[4-(4-methoxyphenyl)sulfonylbutanoyl]-1,3-dihydroquinoxalin-2-one
CID 42477601
4-methyl-5-[(3-oxo-2,4-dihydroquinoxalin-1-yl)sulfonyl]-3H-1,3-thiazol-2-one
CID 60723912
4-benzyl-1,3-dihydroquinoxalin-2-one
CID 759495
2-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylsulfonyl)acetic acid
CID 115311301

Frequently Asked Questions

What is the IUPAC name of 3-[(3-oxo-2,4-dihydroquinoxalin-1-yl)sulfonyl]propanoic acid?
The IUPAC name of 3-[(3-oxo-2,4-dihydroquinoxalin-1-yl)sulfonyl]propanoic acid (CID 28822178) is 3-[(3-oxo-2,4-dihydroquinoxalin-1-yl)sulfonyl]propanoic acid.
What is the SMILES notation for 3-[(3-oxo-2,4-dihydroquinoxalin-1-yl)sulfonyl]propanoic acid?
The canonical SMILES for 3-[(3-oxo-2,4-dihydroquinoxalin-1-yl)sulfonyl]propanoic acid is O=C(O)CCS(=O)(=O)N1CC(=O)Nc2ccccc21.
What is the InChIKey of 3-[(3-oxo-2,4-dihydroquinoxalin-1-yl)sulfonyl]propanoic acid?
The InChIKey is QZRICXOODQGGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5S/c14-10-7-13(19(17,18)6-5-11(15)16)9-4-2-1-3-8(9)12-10/h1-4H,5-7H2,(H,12,14)(H,15,16).
What are the key properties of 3-[(3-oxo-2,4-dihydroquinoxalin-1-yl)sulfonyl]propanoic acid?
3-[(3-oxo-2,4-dihydroquinoxalin-1-yl)sulfonyl]propanoic acid has a molecular weight of 284.29 g/mol, XLogP of 0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-oxo-2,4-dihydroquinoxalin-1-yl)sulfonyl]propanoic acid is sourced from PubChem (CID 28822178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).