2-[benzyl-(4-methylphenyl)sulfonylamino]-N-(2-methyl-5-nitrophenyl)acetamide

C23H23N3O5S — CID 21380353

IUPAC2-[benzyl-(4-methylphenyl)sulfonylamino]-N-(2-methyl-5-nitrophenyl)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)Nc2cc([N+](=O)[O-])ccc2C)Cc2ccccc2)cc1
InChIInChI=1S/C23H23N3O5S/c1-17-8-12-21(13-9-17)32(30,31)25(15-19-6-4-3-5-7-19)16-23(27)24-22-14-20(26(28)29)11-10-18(22)2/h3-14H,15-16H2,1-2H3,(H,24,27)
InChIKeyOEKYTTBMFNWSGU-UHFFFAOYSA-N
MW453.52 g/mol
LogP4.04
Rot. Bonds8

About 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-(2-methyl-5-nitrophenyl)acetamide

2-[benzyl-(4-methylphenyl)sulfonylamino]-N-(2-methyl-5-nitrophenyl)acetamide (PubChem CID 21380353) has the molecular formula C23H23N3O5S and a molecular weight of 453.52 g/mol. Its IUPAC name is 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-(2-methyl-5-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[benzyl-(4-methylphenyl)sulfonylamino]-N-(2-methyl-5-nitrophenyl)acetamide
PubChem CID21380353
Molecular FormulaC23H23N3O5S
Molecular Weight453.52 g/mol
Exact Mass453.14
IUPAC Name2-[benzyl-(4-methylphenyl)sulfonylamino]-N-(2-methyl-5-nitrophenyl)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)Nc2cc([N+](=O)[O-])ccc2C)Cc2ccccc2)cc1
InChIInChI=1S/C23H23N3O5S/c1-17-8-12-21(13-9-17)32(30,31)25(15-19-6-4-3-5-7-19)16-23(27)24-22-14-20(26(28)29)11-10-18(22)2/h3-14H,15-16H2,1-2H3,(H,24,27)
InChIKeyOEKYTTBMFNWSGU-UHFFFAOYSA-N
XLogP4.04
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 54.04
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

2-[benzenesulfonyl(ethyl)amino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 2231731
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[2-methyl-5-(methylsulfamoyl)phenyl]acetamide
CID 100789963
2-[benzyl-(3,4-dimethylphenyl)sulfonylamino]-N-(2,4-dimethylphenyl)acetamide
CID 18286925
2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 21372556
2-[ethyl-(4-fluorophenyl)sulfonylamino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 45372368
2-[benzenesulfonyl(benzyl)amino]-N-(2-methylphenyl)acetamide
CID 1119922
N-(2,5-dimethylphenyl)-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 1141990
N-(5-chloro-2-methylphenyl)-2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126069224
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 100793296
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 126330359
2-[benzenesulfonyl(benzyl)amino]-N-(4-methylphenyl)acetamide
CID 2854852
2-[benzyl-(4-ethoxyphenyl)sulfonylamino]-N-[5-(dimethylsulfamoyl)-2-methylphenyl]acetamide
CID 100797730

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-(2-methyl-5-nitrophenyl)acetamide?
The IUPAC name of 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-(2-methyl-5-nitrophenyl)acetamide (CID 21380353) is 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-(2-methyl-5-nitrophenyl)acetamide.
What is the SMILES notation for 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-(2-methyl-5-nitrophenyl)acetamide?
The canonical SMILES for 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-(2-methyl-5-nitrophenyl)acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc([N+](=O)[O-])ccc2C)Cc2ccccc2)cc1.
What is the InChIKey of 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-(2-methyl-5-nitrophenyl)acetamide?
The InChIKey is OEKYTTBMFNWSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5S/c1-17-8-12-21(13-9-17)32(30,31)25(15-19-6-4-3-5-7-19)16-23(27)24-22-14-20(26(28)29)11-10-18(22)2/h3-14H,15-16H2,1-2H3,(H,24,27).
What are the key properties of 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-(2-methyl-5-nitrophenyl)acetamide?
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-(2-methyl-5-nitrophenyl)acetamide has a molecular weight of 453.52 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-(2-methyl-5-nitrophenyl)acetamide is sourced from PubChem (CID 21380353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).