7-methyl-2,3-dioxo-N-(3-phenyl-1-bicyclo[1.1.1]pentanyl)-1,4-dihydroquinoxaline-6-sulfonamide

C20H19N3O4S — CID 172503354

IUPAC7-methyl-2,3-dioxo-N-(3-phenyl-1-bicyclo[1.1.1]pentanyl)-1,4-dihydroquinoxaline-6-sulfonamide
SMILESCc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)NC12CC(c3ccccc3)(C1)C2
InChIInChI=1S/C20H19N3O4S/c1-12-7-14-15(22-18(25)17(24)21-14)8-16(12)28(26,27)23-20-9-19(10-20,11-20)13-5-3-2-4-6-13/h2-8,23H,9-11H2,1H3,(H,21,24)(H,22,25)
InChIKeyTZEJMSXRHLRSNJ-UHFFFAOYSA-N
MW397.46 g/mol
LogP1.68
Rot. Bonds4

About 7-methyl-2,3-dioxo-N-(3-phenyl-1-bicyclo[1.1.1]pentanyl)-1,4-dihydroquinoxaline-6-sulfonamide

7-methyl-2,3-dioxo-N-(3-phenyl-1-bicyclo[1.1.1]pentanyl)-1,4-dihydroquinoxaline-6-sulfonamide (PubChem CID 172503354) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is 7-methyl-2,3-dioxo-N-(3-phenyl-1-bicyclo[1.1.1]pentanyl)-1,4-dihydroquinoxaline-6-sulfonamide.

Molecular Properties

Compound Name7-methyl-2,3-dioxo-N-(3-phenyl-1-bicyclo[1.1.1]pentanyl)-1,4-dihydroquinoxaline-6-sulfonamide
PubChem CID172503354
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Name7-methyl-2,3-dioxo-N-(3-phenyl-1-bicyclo[1.1.1]pentanyl)-1,4-dihydroquinoxaline-6-sulfonamide
SMILESCc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)NC12CC(c3ccccc3)(C1)C2
InChIInChI=1S/C20H19N3O4S/c1-12-7-14-15(22-18(25)17(24)21-14)8-16(12)28(26,27)23-20-9-19(10-20,11-20)13-5-3-2-4-6-13/h2-8,23H,9-11H2,1H3,(H,21,24)(H,22,25)
InChIKeyTZEJMSXRHLRSNJ-UHFFFAOYSA-N
XLogP1.68
TPSA111.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-2,3-dioxo-N-(3-phenyl-1-bicyclo[1.1.1]pentanyl)-1,4-dihydroquinoxaline-6-sulfonamide?
The IUPAC name of 7-methyl-2,3-dioxo-N-(3-phenyl-1-bicyclo[1.1.1]pentanyl)-1,4-dihydroquinoxaline-6-sulfonamide (CID 172503354) is 7-methyl-2,3-dioxo-N-(3-phenyl-1-bicyclo[1.1.1]pentanyl)-1,4-dihydroquinoxaline-6-sulfonamide.
What is the SMILES notation for 7-methyl-2,3-dioxo-N-(3-phenyl-1-bicyclo[1.1.1]pentanyl)-1,4-dihydroquinoxaline-6-sulfonamide?
The canonical SMILES for 7-methyl-2,3-dioxo-N-(3-phenyl-1-bicyclo[1.1.1]pentanyl)-1,4-dihydroquinoxaline-6-sulfonamide is Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)NC12CC(c3ccccc3)(C1)C2.
What is the InChIKey of 7-methyl-2,3-dioxo-N-(3-phenyl-1-bicyclo[1.1.1]pentanyl)-1,4-dihydroquinoxaline-6-sulfonamide?
The InChIKey is TZEJMSXRHLRSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-12-7-14-15(22-18(25)17(24)21-14)8-16(12)28(26,27)23-20-9-19(10-20,11-20)13-5-3-2-4-6-13/h2-8,23H,9-11H2,1H3,(H,21,24)(H,22,25).
What are the key properties of 7-methyl-2,3-dioxo-N-(3-phenyl-1-bicyclo[1.1.1]pentanyl)-1,4-dihydroquinoxaline-6-sulfonamide?
7-methyl-2,3-dioxo-N-(3-phenyl-1-bicyclo[1.1.1]pentanyl)-1,4-dihydroquinoxaline-6-sulfonamide has a molecular weight of 397.46 g/mol, XLogP of 1.68, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2,3-dioxo-N-(3-phenyl-1-bicyclo[1.1.1]pentanyl)-1,4-dihydroquinoxaline-6-sulfonamide is sourced from PubChem (CID 172503354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).