N-(2-ethyl-6-methylphenyl)-4-[(3-nitrophenyl)sulfonylamino]benzamide

C22H21N3O5S — CID 112770780

IUPACN-(2-ethyl-6-methylphenyl)-4-[(3-nitrophenyl)sulfonylamino]benzamide
SMILESCCc1cccc(C)c1NC(=O)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H21N3O5S/c1-3-16-7-4-6-15(2)21(16)23-22(26)17-10-12-18(13-11-17)24-31(29,30)20-9-5-8-19(14-20)25(27)28/h4-14,24H,3H2,1-2H3,(H,23,26)
InChIKeyZSGYAFHLVHPSLL-UHFFFAOYSA-N
MW439.49 g/mol
LogP4.52
Rot. Bonds7

About N-(2-ethyl-6-methylphenyl)-4-[(3-nitrophenyl)sulfonylamino]benzamide

N-(2-ethyl-6-methylphenyl)-4-[(3-nitrophenyl)sulfonylamino]benzamide (PubChem CID 112770780) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is N-(2-ethyl-6-methylphenyl)-4-[(3-nitrophenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-(2-ethyl-6-methylphenyl)-4-[(3-nitrophenyl)sulfonylamino]benzamide
PubChem CID112770780
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC NameN-(2-ethyl-6-methylphenyl)-4-[(3-nitrophenyl)sulfonylamino]benzamide
SMILESCCc1cccc(C)c1NC(=O)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H21N3O5S/c1-3-16-7-4-6-15(2)21(16)23-22(26)17-10-12-18(13-11-17)24-31(29,30)20-9-5-8-19(14-20)25(27)28/h4-14,24H,3H2,1-2H3,(H,23,26)
InChIKeyZSGYAFHLVHPSLL-UHFFFAOYSA-N
XLogP4.52
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-(3-ethylphenyl)-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 46650990
N-(2-ethyl-6-methylphenyl)-4-[(4-fluorophenyl)sulfonylamino]benzamide
CID 112770779
N-(2,4-dimethylphenyl)-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 26538703
4-[(3-nitrophenyl)sulfonylamino]-N-propylbenzamide
CID 18104911
N-(2-ethyl-6-methylphenyl)-3-methylsulfonyl-5-nitrobenzamide
CID 47076563
N-(4-fluorophenyl)-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 26594001
N-methyl-N-[(2-methylphenyl)methyl]-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 26558363
4-[(3-nitrophenyl)sulfonylamino]-N-pentan-2-ylbenzamide
CID 43016512
N-(2-ethyl-6-methylphenyl)-4-[(2-methylphenyl)sulfamoyl]benzamide
CID 112770783
4-[(2,3-dimethylphenyl)sulfamoyl]-N-(2-ethyl-6-methylphenyl)benzamide
CID 112770782
N-[4-[[(2,5-dimethylfuran-3-carbonyl)amino]carbamoyl]phenyl]-3-nitrobenzenesulfonamide
CID 3563698
3-nitro-N-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 22202762

Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-6-methylphenyl)-4-[(3-nitrophenyl)sulfonylamino]benzamide?
The IUPAC name of N-(2-ethyl-6-methylphenyl)-4-[(3-nitrophenyl)sulfonylamino]benzamide (CID 112770780) is N-(2-ethyl-6-methylphenyl)-4-[(3-nitrophenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-(2-ethyl-6-methylphenyl)-4-[(3-nitrophenyl)sulfonylamino]benzamide?
The canonical SMILES for N-(2-ethyl-6-methylphenyl)-4-[(3-nitrophenyl)sulfonylamino]benzamide is CCc1cccc(C)c1NC(=O)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-(2-ethyl-6-methylphenyl)-4-[(3-nitrophenyl)sulfonylamino]benzamide?
The InChIKey is ZSGYAFHLVHPSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S/c1-3-16-7-4-6-15(2)21(16)23-22(26)17-10-12-18(13-11-17)24-31(29,30)20-9-5-8-19(14-20)25(27)28/h4-14,24H,3H2,1-2H3,(H,23,26).
What are the key properties of N-(2-ethyl-6-methylphenyl)-4-[(3-nitrophenyl)sulfonylamino]benzamide?
N-(2-ethyl-6-methylphenyl)-4-[(3-nitrophenyl)sulfonylamino]benzamide has a molecular weight of 439.49 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyl-6-methylphenyl)-4-[(3-nitrophenyl)sulfonylamino]benzamide is sourced from PubChem (CID 112770780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).