2-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]-4-methylsulfanylbutanoic acid

C13H15N3O6S2 — CID 3157171

IUPAC2-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1)C(=O)O
InChIInChI=1S/C13H15N3O6S2/c1-23-5-4-9(13(19)20)16-24(21,22)7-2-3-8-10(6-7)15-12(18)11(17)14-8/h2-3,6,9,16H,4-5H2,1H3,(H,14,17)(H,15,18)(H,19,20)
InChIKeyUNENJAFCWDRSMW-UHFFFAOYSA-N
MW373.41 g/mol
LogP-0.30
Rot. Bonds7

About 2-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]-4-methylsulfanylbutanoic acid

2-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]-4-methylsulfanylbutanoic acid (PubChem CID 3157171) has the molecular formula C13H15N3O6S2 and a molecular weight of 373.41 g/mol. Its IUPAC name is 2-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
PubChem CID3157171
Molecular FormulaC13H15N3O6S2
Molecular Weight373.41 g/mol
Exact Mass373.04
IUPAC Name2-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1)C(=O)O
InChIInChI=1S/C13H15N3O6S2/c1-23-5-4-9(13(19)20)16-24(21,22)7-2-3-8-10(6-7)15-12(18)11(17)14-8/h2-3,6,9,16H,4-5H2,1H3,(H,14,17)(H,15,18)(H,19,20)
InChIKeyUNENJAFCWDRSMW-UHFFFAOYSA-N
XLogP-0.30
TPSA149.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 5-0.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]-4-methylpentanoic acid
CID 2206886
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 28828984
(2R)-2-[(1,3-dioxoisoindol-5-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 100820384
2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]butanoic acid
CID 43405402
(2R)-4-methylsulfanyl-2-(naphthalen-2-ylsulfonylamino)butanoic acid
CID 2055040
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanylbutanoic acid
CID 3153126
(2R)-4-methylsulfanyl-2-[(4-propan-2-ylphenyl)sulfonylamino]butanoic acid
CID 35767047
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 35767120
2-[(3-bromophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 43084186
2-[(4-carbamoylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 43241523
(2S)-2-[(4-cyano-3-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 106831491
(2S)-4-methylsulfanyl-2-[(3-nitrophenyl)sulfonylamino]butanoic acid
CID 29043830

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]-4-methylsulfanylbutanoic acid (CID 3157171) is 2-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]-4-methylsulfanylbutanoic acid is CSCCC(NS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1)C(=O)O.
What is the InChIKey of 2-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is UNENJAFCWDRSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O6S2/c1-23-5-4-9(13(19)20)16-24(21,22)7-2-3-8-10(6-7)15-12(18)11(17)14-8/h2-3,6,9,16H,4-5H2,1H3,(H,14,17)(H,15,18)(H,19,20).
What are the key properties of 2-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]-4-methylsulfanylbutanoic acid?
2-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 373.41 g/mol, XLogP of -0.30, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 3157171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).