1-(3-methylphenyl)-3-(3-nitrophenyl)sulfonyl-2H-imidazo[4,5-b]quinoxaline

C22H17N5O4S — CID 2894174

IUPAC1-(3-methylphenyl)-3-(3-nitrophenyl)sulfonyl-2H-imidazo[4,5-b]quinoxaline
SMILESCc1cccc(N2CN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)c3nc4ccccc4nc32)c1
InChIInChI=1S/C22H17N5O4S/c1-15-6-4-7-16(12-15)25-14-26(22-21(25)23-19-10-2-3-11-20(19)24-22)32(30,31)18-9-5-8-17(13-18)27(28)29/h2-13H,14H2,1H3
InChIKeyNCLXVXYGUBFOQD-UHFFFAOYSA-N
MW447.48 g/mol
LogP4.15
Rot. Bonds4

About 1-(3-methylphenyl)-3-(3-nitrophenyl)sulfonyl-2H-imidazo[4,5-b]quinoxaline

1-(3-methylphenyl)-3-(3-nitrophenyl)sulfonyl-2H-imidazo[4,5-b]quinoxaline (PubChem CID 2894174) has the molecular formula C22H17N5O4S and a molecular weight of 447.48 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-(3-nitrophenyl)sulfonyl-2H-imidazo[4,5-b]quinoxaline.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-(3-nitrophenyl)sulfonyl-2H-imidazo[4,5-b]quinoxaline
PubChem CID2894174
Molecular FormulaC22H17N5O4S
Molecular Weight447.48 g/mol
Exact Mass447.10
IUPAC Name1-(3-methylphenyl)-3-(3-nitrophenyl)sulfonyl-2H-imidazo[4,5-b]quinoxaline
SMILESCc1cccc(N2CN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)c3nc4ccccc4nc32)c1
InChIInChI=1S/C22H17N5O4S/c1-15-6-4-7-16(12-15)25-14-26(22-21(25)23-19-10-2-3-11-20(19)24-22)32(30,31)18-9-5-8-17(13-18)27(28)29/h2-13H,14H2,1H3
InChIKeyNCLXVXYGUBFOQD-UHFFFAOYSA-N
XLogP4.15
TPSA109.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-(3-nitrophenyl)sulfonyl-2H-imidazo[4,5-b]quinoxaline?
The IUPAC name of 1-(3-methylphenyl)-3-(3-nitrophenyl)sulfonyl-2H-imidazo[4,5-b]quinoxaline (CID 2894174) is 1-(3-methylphenyl)-3-(3-nitrophenyl)sulfonyl-2H-imidazo[4,5-b]quinoxaline.
What is the SMILES notation for 1-(3-methylphenyl)-3-(3-nitrophenyl)sulfonyl-2H-imidazo[4,5-b]quinoxaline?
The canonical SMILES for 1-(3-methylphenyl)-3-(3-nitrophenyl)sulfonyl-2H-imidazo[4,5-b]quinoxaline is Cc1cccc(N2CN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)c3nc4ccccc4nc32)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-(3-nitrophenyl)sulfonyl-2H-imidazo[4,5-b]quinoxaline?
The InChIKey is NCLXVXYGUBFOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O4S/c1-15-6-4-7-16(12-15)25-14-26(22-21(25)23-19-10-2-3-11-20(19)24-22)32(30,31)18-9-5-8-17(13-18)27(28)29/h2-13H,14H2,1H3.
What are the key properties of 1-(3-methylphenyl)-3-(3-nitrophenyl)sulfonyl-2H-imidazo[4,5-b]quinoxaline?
1-(3-methylphenyl)-3-(3-nitrophenyl)sulfonyl-2H-imidazo[4,5-b]quinoxaline has a molecular weight of 447.48 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-(3-nitrophenyl)sulfonyl-2H-imidazo[4,5-b]quinoxaline is sourced from PubChem (CID 2894174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).