3-nitro-N-[4-(quinoxalin-2-ylsulfamoyl)phenyl]benzamide

C21H15N5O5S — CID 17385385

IUPAC3-nitro-N-[4-(quinoxalin-2-ylsulfamoyl)phenyl]benzamide
SMILESO=C(Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H15N5O5S/c27-21(14-4-3-5-16(12-14)26(28)29)23-15-8-10-17(11-9-15)32(30,31)25-20-13-22-18-6-1-2-7-19(18)24-20/h1-13H,(H,23,27)(H,24,25)
InChIKeyLBMMBDUSDXKORV-UHFFFAOYSA-N
MW449.45 g/mol
LogP3.59
Rot. Bonds6

About 3-nitro-N-[4-(quinoxalin-2-ylsulfamoyl)phenyl]benzamide

3-nitro-N-[4-(quinoxalin-2-ylsulfamoyl)phenyl]benzamide (PubChem CID 17385385) has the molecular formula C21H15N5O5S and a molecular weight of 449.45 g/mol. Its IUPAC name is 3-nitro-N-[4-(quinoxalin-2-ylsulfamoyl)phenyl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[4-(quinoxalin-2-ylsulfamoyl)phenyl]benzamide
PubChem CID17385385
Molecular FormulaC21H15N5O5S
Molecular Weight449.45 g/mol
Exact Mass449.08
IUPAC Name3-nitro-N-[4-(quinoxalin-2-ylsulfamoyl)phenyl]benzamide
SMILESO=C(Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H15N5O5S/c27-21(14-4-3-5-16(12-14)26(28)29)23-15-8-10-17(11-9-15)32(30,31)25-20-13-22-18-6-1-2-7-19(18)24-20/h1-13H,(H,23,27)(H,24,25)
InChIKeyLBMMBDUSDXKORV-UHFFFAOYSA-N
XLogP3.59
TPSA144.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 53.59
H-Bond Donors ≤ 52
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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Related Compounds

4-[(3-nitrobenzoyl)amino]benzenesulfonyl chloride
CID 13315406
N-[4-(benzenesulfonamido)phenyl]-4-nitrobenzamide
CID 4230434
N-[4-(benzimidazol-1-yl)phenyl]-3-nitrobenzamide
CID 46642196
N'-(4-chlorophenyl)sulfonyl-N-[4-(quinoxalin-2-ylsulfamoyl)phenyl]benzenecarboximidamide
CID 2355217
3,4,5-trimethoxy-N-[[4-(quinoxalin-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 2396638
N-(4-fluorophenyl)-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 26594001
3-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 1011529
4-[(3-nitrophenyl)sulfonylamino]-N-(5-phenyl-2-pyridinyl)benzamide
CID 55951039
N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]quinoxaline-2-carboxamide
CID 53382181
N-[4-[(3-nitrophenyl)sulfonylamino]phenyl]sulfonylbenzamide
CID 22772942
diaminomethylidene-[4-[(3-nitrobenzoyl)amino]phenyl]sulfonylazanium
CID 2245261
3-nitro-N-[2-[(3-nitrobenzoyl)amino]phenyl]benzamide
CID 4118809

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[4-(quinoxalin-2-ylsulfamoyl)phenyl]benzamide?
The IUPAC name of 3-nitro-N-[4-(quinoxalin-2-ylsulfamoyl)phenyl]benzamide (CID 17385385) is 3-nitro-N-[4-(quinoxalin-2-ylsulfamoyl)phenyl]benzamide.
What is the SMILES notation for 3-nitro-N-[4-(quinoxalin-2-ylsulfamoyl)phenyl]benzamide?
The canonical SMILES for 3-nitro-N-[4-(quinoxalin-2-ylsulfamoyl)phenyl]benzamide is O=C(Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[4-(quinoxalin-2-ylsulfamoyl)phenyl]benzamide?
The InChIKey is LBMMBDUSDXKORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O5S/c27-21(14-4-3-5-16(12-14)26(28)29)23-15-8-10-17(11-9-15)32(30,31)25-20-13-22-18-6-1-2-7-19(18)24-20/h1-13H,(H,23,27)(H,24,25).
What are the key properties of 3-nitro-N-[4-(quinoxalin-2-ylsulfamoyl)phenyl]benzamide?
3-nitro-N-[4-(quinoxalin-2-ylsulfamoyl)phenyl]benzamide has a molecular weight of 449.45 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[4-(quinoxalin-2-ylsulfamoyl)phenyl]benzamide is sourced from PubChem (CID 17385385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).