3-[(2,5-dimethylphenyl)sulfonylamino]-N-(2-methyl-3-nitrophenyl)benzamide

C22H21N3O5S — CID 30694649

IUPAC3-[(2,5-dimethylphenyl)sulfonylamino]-N-(2-methyl-3-nitrophenyl)benzamide
SMILESCc1ccc(C)c(S(=O)(=O)Nc2cccc(C(=O)Nc3cccc([N+](=O)[O-])c3C)c2)c1
InChIInChI=1S/C22H21N3O5S/c1-14-10-11-15(2)21(12-14)31(29,30)24-18-7-4-6-17(13-18)22(26)23-19-8-5-9-20(16(19)3)25(27)28/h4-13,24H,1-3H3,(H,23,26)
InChIKeyRQENEFWEKVFEAO-UHFFFAOYSA-N
MW439.49 g/mol
LogP4.57
Rot. Bonds6

About 3-[(2,5-dimethylphenyl)sulfonylamino]-N-(2-methyl-3-nitrophenyl)benzamide

3-[(2,5-dimethylphenyl)sulfonylamino]-N-(2-methyl-3-nitrophenyl)benzamide (PubChem CID 30694649) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is 3-[(2,5-dimethylphenyl)sulfonylamino]-N-(2-methyl-3-nitrophenyl)benzamide.

Molecular Properties

Compound Name3-[(2,5-dimethylphenyl)sulfonylamino]-N-(2-methyl-3-nitrophenyl)benzamide
PubChem CID30694649
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Name3-[(2,5-dimethylphenyl)sulfonylamino]-N-(2-methyl-3-nitrophenyl)benzamide
SMILESCc1ccc(C)c(S(=O)(=O)Nc2cccc(C(=O)Nc3cccc([N+](=O)[O-])c3C)c2)c1
InChIInChI=1S/C22H21N3O5S/c1-14-10-11-15(2)21(12-14)31(29,30)24-18-7-4-6-17(13-18)22(26)23-19-8-5-9-20(16(19)3)25(27)28/h4-13,24H,1-3H3,(H,23,26)
InChIKeyRQENEFWEKVFEAO-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

3-[(2,3-dimethylphenyl)sulfamoyl]-4-methyl-N-(2-methyl-3-nitrophenyl)benzamide
CID 1250809
3-[(2,5-dimethylphenyl)sulfonylamino]-N-(3-methylsulfanylphenyl)benzamide
CID 30684354
ethane;4-methyl-N-(2-methylphenyl)-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 142804944
N-(2-amino-2-methylpropyl)-3-[(2,5-dimethylphenyl)sulfonylamino]benzamide
CID 119629709
N-(5-chloro-2-methoxyphenyl)-3-[(2,5-dimethylphenyl)sulfonylamino]benzamide
CID 30684608
3-[(2,5-dimethylphenyl)sulfonylamino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 31265126
3-[(3-acetylphenyl)sulfamoyl]-4-methyl-N-(2-methylphenyl)benzamide
CID 1081936
3-chloro-N-(2-methyl-3-nitrophenyl)benzamide
CID 4111070
3-[(2,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(3-nitrophenyl)benzamide
CID 126416054
3-(ethylsulfamoyl)-N-(2-methyl-3-nitrophenyl)benzamide
CID 26796668
N-(3-chloro-2-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 9413988
3-[(2,5-dimethylphenyl)sulfonylamino]-N-[2-(methylamino)ethyl]benzamide;hydrochloride
CID 119503479

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylphenyl)sulfonylamino]-N-(2-methyl-3-nitrophenyl)benzamide?
The IUPAC name of 3-[(2,5-dimethylphenyl)sulfonylamino]-N-(2-methyl-3-nitrophenyl)benzamide (CID 30694649) is 3-[(2,5-dimethylphenyl)sulfonylamino]-N-(2-methyl-3-nitrophenyl)benzamide.
What is the SMILES notation for 3-[(2,5-dimethylphenyl)sulfonylamino]-N-(2-methyl-3-nitrophenyl)benzamide?
The canonical SMILES for 3-[(2,5-dimethylphenyl)sulfonylamino]-N-(2-methyl-3-nitrophenyl)benzamide is Cc1ccc(C)c(S(=O)(=O)Nc2cccc(C(=O)Nc3cccc([N+](=O)[O-])c3C)c2)c1.
What is the InChIKey of 3-[(2,5-dimethylphenyl)sulfonylamino]-N-(2-methyl-3-nitrophenyl)benzamide?
The InChIKey is RQENEFWEKVFEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S/c1-14-10-11-15(2)21(12-14)31(29,30)24-18-7-4-6-17(13-18)22(26)23-19-8-5-9-20(16(19)3)25(27)28/h4-13,24H,1-3H3,(H,23,26).
What are the key properties of 3-[(2,5-dimethylphenyl)sulfonylamino]-N-(2-methyl-3-nitrophenyl)benzamide?
3-[(2,5-dimethylphenyl)sulfonylamino]-N-(2-methyl-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-[(2,5-dimethylphenyl)sulfonylamino]-N-(2-methyl-3-nitrophenyl)benzamide is sourced from PubChem (CID 30694649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).