1-bromo-N-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)methanesulfonamide

C9H8BrN3O4S — CID 83083735

IUPAC1-bromo-N-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)methanesulfonamide
SMILESO=c1[nH]c2ccc(NS(=O)(=O)CBr)cc2[nH]c1=O
InChIInChI=1S/C9H8BrN3O4S/c10-4-18(16,17)13-5-1-2-6-7(3-5)12-9(15)8(14)11-6/h1-3,13H,4H2,(H,11,14)(H,12,15)
InChIKeyRQCLGDNIMCQLHA-UHFFFAOYSA-N
MW334.15 g/mol
LogP0.31
Rot. Bonds3

About 1-bromo-N-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)methanesulfonamide

1-bromo-N-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)methanesulfonamide (PubChem CID 83083735) has the molecular formula C9H8BrN3O4S and a molecular weight of 334.15 g/mol. Its IUPAC name is 1-bromo-N-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)methanesulfonamide.

Molecular Properties

Compound Name1-bromo-N-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)methanesulfonamide
PubChem CID83083735
Molecular FormulaC9H8BrN3O4S
Molecular Weight334.15 g/mol
Exact Mass332.94
IUPAC Name1-bromo-N-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)methanesulfonamide
SMILESO=c1[nH]c2ccc(NS(=O)(=O)CBr)cc2[nH]c1=O
InChIInChI=1S/C9H8BrN3O4S/c10-4-18(16,17)13-5-1-2-6-7(3-5)12-9(15)8(14)11-6/h1-3,13H,4H2,(H,11,14)(H,12,15)
InChIKeyRQCLGDNIMCQLHA-UHFFFAOYSA-N
XLogP0.31
TPSA111.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.15
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)methanesulfonamide?
The IUPAC name of 1-bromo-N-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)methanesulfonamide (CID 83083735) is 1-bromo-N-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)methanesulfonamide.
What is the SMILES notation for 1-bromo-N-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)methanesulfonamide?
The canonical SMILES for 1-bromo-N-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)methanesulfonamide is O=c1[nH]c2ccc(NS(=O)(=O)CBr)cc2[nH]c1=O.
What is the InChIKey of 1-bromo-N-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)methanesulfonamide?
The InChIKey is RQCLGDNIMCQLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3O4S/c10-4-18(16,17)13-5-1-2-6-7(3-5)12-9(15)8(14)11-6/h1-3,13H,4H2,(H,11,14)(H,12,15).
What are the key properties of 1-bromo-N-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)methanesulfonamide?
1-bromo-N-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)methanesulfonamide has a molecular weight of 334.15 g/mol, XLogP of 0.31, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)methanesulfonamide is sourced from PubChem (CID 83083735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).