N-(2-hydroxyethyl)-3-(methylsulfonylmethyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide

C13H15N3O6S — CID 98176055

IUPACN-(2-hydroxyethyl)-3-(methylsulfonylmethyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide
SMILESCS(=O)(=O)Cc1c(C(=O)NCCO)[n+](=O)c2ccccc2n1[O-]
InChIInChI=1S/C13H15N3O6S/c1-23(21,22)8-11-12(13(18)14-6-7-17)16(20)10-5-3-2-4-9(10)15(11)19/h2-5,17H,6-8H2,1H3,(H,14,18)
InChIKeyQCXMDZQSQFEQKQ-UHFFFAOYSA-N
MW341.35 g/mol
LogP-0.83
Rot. Bonds5

About N-(2-hydroxyethyl)-3-(methylsulfonylmethyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide

N-(2-hydroxyethyl)-3-(methylsulfonylmethyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide (PubChem CID 98176055) has the molecular formula C13H15N3O6S and a molecular weight of 341.35 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-3-(methylsulfonylmethyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-3-(methylsulfonylmethyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide
PubChem CID98176055
Molecular FormulaC13H15N3O6S
Molecular Weight341.35 g/mol
Exact Mass341.07
IUPAC NameN-(2-hydroxyethyl)-3-(methylsulfonylmethyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide
SMILESCS(=O)(=O)Cc1c(C(=O)NCCO)[n+](=O)c2ccccc2n1[O-]
InChIInChI=1S/C13H15N3O6S/c1-23(21,22)8-11-12(13(18)14-6-7-17)16(20)10-5-3-2-4-9(10)15(11)19/h2-5,17H,6-8H2,1H3,(H,14,18)
InChIKeyQCXMDZQSQFEQKQ-UHFFFAOYSA-N
XLogP-0.83
TPSA134.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-(diethylamino)propyl]-3-(ethylsulfonylmethyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide
CID 134112414
N-(4-hydroxybutyl)-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide
CID 134098314
N-[3-(dimethylamino)propyl]-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide
CID 13131975
[3-(hydroxymethyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methanol
CID 28467
N-(2-hydroxyethyl)-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-carboxamide;methanol
CID 175257962
S-[[3-(methylcarbamoyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methyl] 1-methylimidazole-2-carbothioate
CID 21422133
(3-acetyl-1-oxido-4-oxoquinoxalin-4-ium-2-yl)methyl N,N'-dimethylcarbamimidothioate
CID 134125218
4-ethylsulfonyl-N-(2-hydroxyethyl)benzamide
CID 96664940
methyl 3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate
CID 134126357
N-(2-hydroxyethyl)-N-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)formamide
CID 88663907
N-(2-hydroxyethyl)-2-(1-methyl-3-phenylsulfanylindol-2-yl)acetamide
CID 630980
[3-(nonanoyloxymethyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methyl nonanoate
CID 3047592

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-3-(methylsulfonylmethyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide?
The IUPAC name of N-(2-hydroxyethyl)-3-(methylsulfonylmethyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide (CID 98176055) is N-(2-hydroxyethyl)-3-(methylsulfonylmethyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide.
What is the SMILES notation for N-(2-hydroxyethyl)-3-(methylsulfonylmethyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide?
The canonical SMILES for N-(2-hydroxyethyl)-3-(methylsulfonylmethyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide is CS(=O)(=O)Cc1c(C(=O)NCCO)[n+](=O)c2ccccc2n1[O-].
What is the InChIKey of N-(2-hydroxyethyl)-3-(methylsulfonylmethyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide?
The InChIKey is QCXMDZQSQFEQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O6S/c1-23(21,22)8-11-12(13(18)14-6-7-17)16(20)10-5-3-2-4-9(10)15(11)19/h2-5,17H,6-8H2,1H3,(H,14,18).
What are the key properties of N-(2-hydroxyethyl)-3-(methylsulfonylmethyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide?
N-(2-hydroxyethyl)-3-(methylsulfonylmethyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide has a molecular weight of 341.35 g/mol, XLogP of -0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-3-(methylsulfonylmethyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide is sourced from PubChem (CID 98176055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).