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

C23H23N3O5S — CID 27886844

IUPACN-[(2,4-dimethylphenyl)methyl]-N-methyl-4-[(3-nitrophenyl)sulfonylamino]benzamide
SMILESCc1ccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)c(C)c1
InChIInChI=1S/C23H23N3O5S/c1-16-7-8-19(17(2)13-16)15-25(3)23(27)18-9-11-20(12-10-18)24-32(30,31)22-6-4-5-21(14-22)26(28)29/h4-14,24H,15H2,1-3H3
InChIKeyYKLKVKFIJPXHMI-UHFFFAOYSA-N
MW453.52 g/mol
LogP4.28
Rot. Bonds7

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

N-[(2,4-dimethylphenyl)methyl]-N-methyl-4-[(3-nitrophenyl)sulfonylamino]benzamide (PubChem CID 27886844) has the molecular formula C23H23N3O5S and a molecular weight of 453.52 g/mol. Its IUPAC name is N-[(2,4-dimethylphenyl)methyl]-N-methyl-4-[(3-nitrophenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-[(2,4-dimethylphenyl)methyl]-N-methyl-4-[(3-nitrophenyl)sulfonylamino]benzamide
PubChem CID27886844
Molecular FormulaC23H23N3O5S
Molecular Weight453.52 g/mol
Exact Mass453.14
IUPAC NameN-[(2,4-dimethylphenyl)methyl]-N-methyl-4-[(3-nitrophenyl)sulfonylamino]benzamide
SMILESCc1ccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)c(C)c1
InChIInChI=1S/C23H23N3O5S/c1-16-7-8-19(17(2)13-16)15-25(3)23(27)18-9-11-20(12-10-18)24-32(30,31)22-6-4-5-21(14-22)26(28)29/h4-14,24H,15H2,1-3H3
InChIKeyYKLKVKFIJPXHMI-UHFFFAOYSA-N
XLogP4.28
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 54.28
H-Bond Donors ≤ 51
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-methyl-N-[(2-methylphenyl)methyl]-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 26558363
N-methyl-4-[(3-nitrophenyl)sulfonylamino]-N-[(2,3,4-trimethoxyphenyl)methyl]benzamide
CID 4854406
N-(2,4-dimethylphenyl)-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 26538703
N-[(2,4-dimethylphenyl)methyl]-N-methyl-4-[(2-methylphenyl)sulfamoyl]benzamide
CID 9227970
N-(4-methylphenyl)-3-nitrobenzenesulfonamide;hydrate
CID 90481492
3-nitro-N-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 22202762
N-methyl-4-[(4-methyl-3-nitrophenyl)sulfonylamino]-N-[(2,3,4-trimethoxyphenyl)methyl]benzamide
CID 24980139
[4-[(3-nitrophenyl)sulfonylamino]phenyl] 4-methylbenzoate
CID 2888384
4-[(3-nitrophenyl)sulfonylamino]-N-propylbenzamide
CID 18104911
N-(2-ethyl-6-methylphenyl)-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 112770780
N-methyl-N-[(2-methylphenyl)methyl]-4-(phenylsulfamoyl)benzamide
CID 9368880
4-[(3-nitrophenyl)sulfonylamino]-N-(2-phenylethyl)benzamide
CID 18108738

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethylphenyl)methyl]-N-methyl-4-[(3-nitrophenyl)sulfonylamino]benzamide?
The IUPAC name of N-[(2,4-dimethylphenyl)methyl]-N-methyl-4-[(3-nitrophenyl)sulfonylamino]benzamide (CID 27886844) is N-[(2,4-dimethylphenyl)methyl]-N-methyl-4-[(3-nitrophenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-[(2,4-dimethylphenyl)methyl]-N-methyl-4-[(3-nitrophenyl)sulfonylamino]benzamide?
The canonical SMILES for N-[(2,4-dimethylphenyl)methyl]-N-methyl-4-[(3-nitrophenyl)sulfonylamino]benzamide is Cc1ccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)c(C)c1.
What is the InChIKey of N-[(2,4-dimethylphenyl)methyl]-N-methyl-4-[(3-nitrophenyl)sulfonylamino]benzamide?
The InChIKey is YKLKVKFIJPXHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5S/c1-16-7-8-19(17(2)13-16)15-25(3)23(27)18-9-11-20(12-10-18)24-32(30,31)22-6-4-5-21(14-22)26(28)29/h4-14,24H,15H2,1-3H3.
What are the key properties of N-[(2,4-dimethylphenyl)methyl]-N-methyl-4-[(3-nitrophenyl)sulfonylamino]benzamide?
N-[(2,4-dimethylphenyl)methyl]-N-methyl-4-[(3-nitrophenyl)sulfonylamino]benzamide has a molecular weight of 453.52 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethylphenyl)methyl]-N-methyl-4-[(3-nitrophenyl)sulfonylamino]benzamide is sourced from PubChem (CID 27886844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).