methyl 4-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]benzoate

C16H13N3O6S — CID 15999609

IUPACmethyl 4-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]benzoate
SMILESCOC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)cc1
InChIInChI=1S/C16H13N3O6S/c1-25-16(22)9-2-4-10(5-3-9)19-26(23,24)11-6-7-12-13(8-11)18-15(21)14(20)17-12/h2-8,19H,1H3,(H,17,20)(H,18,21)
InChIKeyPFBQQLQWFPUNSY-UHFFFAOYSA-N
MW375.36 g/mol
LogP0.80
Rot. Bonds4

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

methyl 4-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]benzoate (PubChem CID 15999609) has the molecular formula C16H13N3O6S and a molecular weight of 375.36 g/mol. Its IUPAC name is methyl 4-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]benzoate
PubChem CID15999609
Molecular FormulaC16H13N3O6S
Molecular Weight375.36 g/mol
Exact Mass375.05
IUPAC Namemethyl 4-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]benzoate
SMILESCOC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)cc1
InChIInChI=1S/C16H13N3O6S/c1-25-16(22)9-2-4-10(5-3-9)19-26(23,24)11-6-7-12-13(8-11)18-15(21)14(20)17-12/h2-8,19H,1H3,(H,17,20)(H,18,21)
InChIKeyPFBQQLQWFPUNSY-UHFFFAOYSA-N
XLogP0.80
TPSA138.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.36
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]benzoate with MolForge

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Related Compounds

N-(4-bromophenyl)-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 4178720
[(2S)-1-amino-1-oxopropan-2-yl] 4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzoate
CID 41117958
methyl 4-(1H-indazol-5-ylsulfamoyl)benzoate
CID 40687663
methyl 4-[(4-acetamidophenyl)sulfonylamino]benzoate
CID 669173
methyl 4-[(4-ethylphenyl)sulfamoyl]benzoate
CID 26487109
N-(4-bromophenyl)-4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzamide
CID 37165193
N-[2-(4-methoxyphenyl)ethyl]-4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzamide
CID 24687539
2,3-dioxo-N-propan-2-yl-1,4-dihydroquinoxaline-6-sulfonamide
CID 866306
N-(3-methylphenyl)-4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]benzamide
CID 25374262
methyl 4-[[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]benzoate
CID 92686187
4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]-N-pyridin-4-ylbenzamide
CID 24818331
methyl 4-[(3,5-dichlorophenyl)sulfamoyl]benzoate
CID 24509913

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]benzoate?
The IUPAC name of methyl 4-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]benzoate (CID 15999609) is methyl 4-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]benzoate.
What is the SMILES notation for methyl 4-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]benzoate?
The canonical SMILES for methyl 4-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]benzoate is COC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)cc1.
What is the InChIKey of methyl 4-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]benzoate?
The InChIKey is PFBQQLQWFPUNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O6S/c1-25-16(22)9-2-4-10(5-3-9)19-26(23,24)11-6-7-12-13(8-11)18-15(21)14(20)17-12/h2-8,19H,1H3,(H,17,20)(H,18,21).
What are the key properties of methyl 4-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]benzoate?
methyl 4-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]benzoate has a molecular weight of 375.36 g/mol, XLogP of 0.80, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]benzoate is sourced from PubChem (CID 15999609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).