7-bromo-2,3-dioxo-N-(4-propylphenyl)-1,4-dihydroquinoxaline-6-sulfonamide

C17H16BrN3O4S — CID 166464116

IUPAC7-bromo-2,3-dioxo-N-(4-propylphenyl)-1,4-dihydroquinoxaline-6-sulfonamide
SMILESCCCc1ccc(NS(=O)(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2Br)cc1
InChIInChI=1S/C17H16BrN3O4S/c1-2-3-10-4-6-11(7-5-10)21-26(24,25)15-9-14-13(8-12(15)18)19-16(22)17(23)20-14/h4-9,21H,2-3H2,1H3,(H,19,22)(H,20,23)
InChIKeySQXIDURHPASKGS-UHFFFAOYSA-N
MW438.30 g/mol
LogP2.73
Rot. Bonds5

About 7-bromo-2,3-dioxo-N-(4-propylphenyl)-1,4-dihydroquinoxaline-6-sulfonamide

7-bromo-2,3-dioxo-N-(4-propylphenyl)-1,4-dihydroquinoxaline-6-sulfonamide (PubChem CID 166464116) has the molecular formula C17H16BrN3O4S and a molecular weight of 438.30 g/mol. Its IUPAC name is 7-bromo-2,3-dioxo-N-(4-propylphenyl)-1,4-dihydroquinoxaline-6-sulfonamide.

Molecular Properties

Compound Name7-bromo-2,3-dioxo-N-(4-propylphenyl)-1,4-dihydroquinoxaline-6-sulfonamide
PubChem CID166464116
Molecular FormulaC17H16BrN3O4S
Molecular Weight438.30 g/mol
Exact Mass437.00
IUPAC Name7-bromo-2,3-dioxo-N-(4-propylphenyl)-1,4-dihydroquinoxaline-6-sulfonamide
SMILESCCCc1ccc(NS(=O)(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2Br)cc1
InChIInChI=1S/C17H16BrN3O4S/c1-2-3-10-4-6-11(7-5-10)21-26(24,25)15-9-14-13(8-12(15)18)19-16(22)17(23)20-14/h4-9,21H,2-3H2,1H3,(H,19,22)(H,20,23)
InChIKeySQXIDURHPASKGS-UHFFFAOYSA-N
XLogP2.73
TPSA111.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.30
LogP ≤ 52.73
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-bromo-2,3-dioxo-N-(4-propylphenyl)-1,4-dihydroquinoxaline-6-sulfonamide?
The IUPAC name of 7-bromo-2,3-dioxo-N-(4-propylphenyl)-1,4-dihydroquinoxaline-6-sulfonamide (CID 166464116) is 7-bromo-2,3-dioxo-N-(4-propylphenyl)-1,4-dihydroquinoxaline-6-sulfonamide.
What is the SMILES notation for 7-bromo-2,3-dioxo-N-(4-propylphenyl)-1,4-dihydroquinoxaline-6-sulfonamide?
The canonical SMILES for 7-bromo-2,3-dioxo-N-(4-propylphenyl)-1,4-dihydroquinoxaline-6-sulfonamide is CCCc1ccc(NS(=O)(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2Br)cc1.
What is the InChIKey of 7-bromo-2,3-dioxo-N-(4-propylphenyl)-1,4-dihydroquinoxaline-6-sulfonamide?
The InChIKey is SQXIDURHPASKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O4S/c1-2-3-10-4-6-11(7-5-10)21-26(24,25)15-9-14-13(8-12(15)18)19-16(22)17(23)20-14/h4-9,21H,2-3H2,1H3,(H,19,22)(H,20,23).
What are the key properties of 7-bromo-2,3-dioxo-N-(4-propylphenyl)-1,4-dihydroquinoxaline-6-sulfonamide?
7-bromo-2,3-dioxo-N-(4-propylphenyl)-1,4-dihydroquinoxaline-6-sulfonamide has a molecular weight of 438.30 g/mol, XLogP of 2.73, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2,3-dioxo-N-(4-propylphenyl)-1,4-dihydroquinoxaline-6-sulfonamide is sourced from PubChem (CID 166464116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).