3-[(2,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(3-nitrophenyl)benzamide

C22H21N3O5S — CID 126416054

IUPAC3-[(2,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(3-nitrophenyl)benzamide
SMILESCc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc([N+](=O)[O-])c3)ccc2C)c(C)c1
InChIInChI=1S/C22H21N3O5S/c1-14-7-10-20(16(3)11-14)24-31(29,30)21-12-17(9-8-15(21)2)22(26)23-18-5-4-6-19(13-18)25(27)28/h4-13,24H,1-3H3,(H,23,26)
InChIKeyKGSOQEWCWSIRPL-UHFFFAOYSA-N
MW439.49 g/mol
LogP4.57
Rot. Bonds6

About 3-[(2,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(3-nitrophenyl)benzamide

3-[(2,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(3-nitrophenyl)benzamide (PubChem CID 126416054) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is 3-[(2,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(3-nitrophenyl)benzamide.

Molecular Properties

Compound Name3-[(2,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(3-nitrophenyl)benzamide
PubChem CID126416054
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Name3-[(2,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(3-nitrophenyl)benzamide
SMILESCc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc([N+](=O)[O-])c3)ccc2C)c(C)c1
InChIInChI=1S/C22H21N3O5S/c1-14-7-10-20(16(3)11-14)24-31(29,30)21-12-17(9-8-15(21)2)22(26)23-18-5-4-6-19(13-18)25(27)28/h4-13,24H,1-3H3,(H,23,26)
InChIKeyKGSOQEWCWSIRPL-UHFFFAOYSA-N
XLogP4.57
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 54.57
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-(3,5-dimethylphenyl)-3-[(2,4-dimethylphenyl)sulfamoyl]-4-methylbenzamide
CID 3891119
4-methyl-N-(3-methylphenyl)-3-[(2-methylphenyl)sulfamoyl]benzamide
CID 3443148
N-(3,4-dichlorophenyl)-3-[(2,4-dimethylphenyl)sulfamoyl]-4-methylbenzamide
CID 126415286
N-(2,6-difluorophenyl)-3-[(2,4-dimethylphenyl)sulfamoyl]-4-methylbenzamide
CID 5184289
methyl 4-[[3-[(2,4-dimethylphenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoate
CID 5173913
3-[(2,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(4-propan-2-ylphenyl)benzamide
CID 126388649
N-(2,4-dimethylphenyl)-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 26538703
N-(2-chlorophenyl)-3-[(2,4-dimethylphenyl)sulfamoyl]-4-methylbenzamide
CID 126385388
3-[(2,4-dimethylphenyl)sulfamoyl]-N-(2-fluorophenyl)-4-methylbenzamide
CID 126412201
3-[(2,4-dimethylphenyl)sulfamoyl]-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]-4-methylbenzamide
CID 126415722
4-chloro-3-(methanesulfonamido)-N-(3-nitrophenyl)benzamide
CID 49014176
3-[(2,5-dimethylphenyl)sulfonylamino]-N-(2-methyl-3-nitrophenyl)benzamide
CID 30694649

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(3-nitrophenyl)benzamide?
The IUPAC name of 3-[(2,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(3-nitrophenyl)benzamide (CID 126416054) is 3-[(2,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(3-nitrophenyl)benzamide.
What is the SMILES notation for 3-[(2,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(3-nitrophenyl)benzamide?
The canonical SMILES for 3-[(2,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(3-nitrophenyl)benzamide is Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc([N+](=O)[O-])c3)ccc2C)c(C)c1.
What is the InChIKey of 3-[(2,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(3-nitrophenyl)benzamide?
The InChIKey is KGSOQEWCWSIRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S/c1-14-7-10-20(16(3)11-14)24-31(29,30)21-12-17(9-8-15(21)2)22(26)23-18-5-4-6-19(13-18)25(27)28/h4-13,24H,1-3H3,(H,23,26).
What are the key properties of 3-[(2,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(3-nitrophenyl)benzamide?
3-[(2,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(3-nitrophenyl)benzamide has a molecular weight of 439.49 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(3-nitrophenyl)benzamide is sourced from PubChem (CID 126416054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).