N-(1,4-dimethyl-2,3-dioxo-7-phenoxyquinoxalin-6-yl)-2,1,3-benzothiadiazole-4-sulfonamide

C22H17N5O5S2 — CID 50793162

IUPACN-(1,4-dimethyl-2,3-dioxo-7-phenoxyquinoxalin-6-yl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCn1c(=O)c(=O)n(C)c2cc(Oc3ccccc3)c(NS(=O)(=O)c3cccc4nsnc34)cc21
InChIInChI=1S/C22H17N5O5S2/c1-26-16-11-15(25-34(30,31)19-10-6-9-14-20(19)24-33-23-14)18(32-13-7-4-3-5-8-13)12-17(16)27(2)22(29)21(26)28/h3-12,25H,1-2H3
InChIKeyRJLUOQYYPUEEKI-UHFFFAOYSA-N
MW495.54 g/mol
LogP2.84
Rot. Bonds5

About N-(1,4-dimethyl-2,3-dioxo-7-phenoxyquinoxalin-6-yl)-2,1,3-benzothiadiazole-4-sulfonamide

N-(1,4-dimethyl-2,3-dioxo-7-phenoxyquinoxalin-6-yl)-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 50793162) has the molecular formula C22H17N5O5S2 and a molecular weight of 495.54 g/mol. Its IUPAC name is N-(1,4-dimethyl-2,3-dioxo-7-phenoxyquinoxalin-6-yl)-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-(1,4-dimethyl-2,3-dioxo-7-phenoxyquinoxalin-6-yl)-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID50793162
Molecular FormulaC22H17N5O5S2
Molecular Weight495.54 g/mol
Exact Mass495.07
IUPAC NameN-(1,4-dimethyl-2,3-dioxo-7-phenoxyquinoxalin-6-yl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCn1c(=O)c(=O)n(C)c2cc(Oc3ccccc3)c(NS(=O)(=O)c3cccc4nsnc34)cc21
InChIInChI=1S/C22H17N5O5S2/c1-26-16-11-15(25-34(30,31)19-10-6-9-14-20(19)24-33-23-14)18(32-13-7-4-3-5-8-13)12-17(16)27(2)22(29)21(26)28/h3-12,25H,1-2H3
InChIKeyRJLUOQYYPUEEKI-UHFFFAOYSA-N
XLogP2.84
TPSA125.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diazox_sulfon_A(36)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,4-dimethyl-2,3-dioxo-7-phenoxyquinoxalin-6-yl)-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-(1,4-dimethyl-2,3-dioxo-7-phenoxyquinoxalin-6-yl)-2,1,3-benzothiadiazole-4-sulfonamide (CID 50793162) is N-(1,4-dimethyl-2,3-dioxo-7-phenoxyquinoxalin-6-yl)-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-(1,4-dimethyl-2,3-dioxo-7-phenoxyquinoxalin-6-yl)-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-(1,4-dimethyl-2,3-dioxo-7-phenoxyquinoxalin-6-yl)-2,1,3-benzothiadiazole-4-sulfonamide is Cn1c(=O)c(=O)n(C)c2cc(Oc3ccccc3)c(NS(=O)(=O)c3cccc4nsnc34)cc21.
What is the InChIKey of N-(1,4-dimethyl-2,3-dioxo-7-phenoxyquinoxalin-6-yl)-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is RJLUOQYYPUEEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O5S2/c1-26-16-11-15(25-34(30,31)19-10-6-9-14-20(19)24-33-23-14)18(32-13-7-4-3-5-8-13)12-17(16)27(2)22(29)21(26)28/h3-12,25H,1-2H3.
What are the key properties of N-(1,4-dimethyl-2,3-dioxo-7-phenoxyquinoxalin-6-yl)-2,1,3-benzothiadiazole-4-sulfonamide?
N-(1,4-dimethyl-2,3-dioxo-7-phenoxyquinoxalin-6-yl)-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 495.54 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dimethyl-2,3-dioxo-7-phenoxyquinoxalin-6-yl)-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 50793162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).