2-[4-[benzenesulfonyl(methyl)amino]phenoxy]-N-(2-methyl-3-nitrophenyl)acetamide

C22H21N3O6S — CID 92649117

IUPAC2-[4-[benzenesulfonyl(methyl)amino]phenoxy]-N-(2-methyl-3-nitrophenyl)acetamide
SMILESCc1c(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C22H21N3O6S/c1-16-20(9-6-10-21(16)25(27)28)23-22(26)15-31-18-13-11-17(12-14-18)24(2)32(29,30)19-7-4-3-5-8-19/h3-14H,15H2,1-2H3,(H,23,26)
InChIKeyKUULTCPHCIISMO-UHFFFAOYSA-N
MW455.49 g/mol
LogP3.75
Rot. Bonds8

About 2-[4-[benzenesulfonyl(methyl)amino]phenoxy]-N-(2-methyl-3-nitrophenyl)acetamide

2-[4-[benzenesulfonyl(methyl)amino]phenoxy]-N-(2-methyl-3-nitrophenyl)acetamide (PubChem CID 92649117) has the molecular formula C22H21N3O6S and a molecular weight of 455.49 g/mol. Its IUPAC name is 2-[4-[benzenesulfonyl(methyl)amino]phenoxy]-N-(2-methyl-3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[benzenesulfonyl(methyl)amino]phenoxy]-N-(2-methyl-3-nitrophenyl)acetamide
PubChem CID92649117
Molecular FormulaC22H21N3O6S
Molecular Weight455.49 g/mol
Exact Mass455.12
IUPAC Name2-[4-[benzenesulfonyl(methyl)amino]phenoxy]-N-(2-methyl-3-nitrophenyl)acetamide
SMILESCc1c(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C22H21N3O6S/c1-16-20(9-6-10-21(16)25(27)28)23-22(26)15-31-18-13-11-17(12-14-18)24(2)32(29,30)19-7-4-3-5-8-19/h3-14H,15H2,1-2H3,(H,23,26)
InChIKeyKUULTCPHCIISMO-UHFFFAOYSA-N
XLogP3.75
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[4-[ethyl(methylsulfonyl)amino]phenoxy]-N-(2-methyl-3-nitrophenyl)acetamide
CID 92649068
[2-(2-nitroanilino)-2-oxoethyl] 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetate
CID 4830706
N-(2-methyl-3-nitrophenyl)-2-(4-nitrophenoxy)acetamide
CID 2632166
2-[4-[benzenesulfonyl(methyl)amino]phenoxy]-N-(2,3-dichlorophenyl)acetamide
CID 17247035
2-[N-(benzenesulfonyl)-4-phenoxyanilino]-N-(2-methyl-3-nitrophenyl)acetamide
CID 126413914
2-[4-[benzenesulfonyl(methyl)amino]phenoxy]-N-(2-methylsulfanylphenyl)acetamide
CID 92649114
4-[2-(2-methyl-3-nitroanilino)-2-oxoethoxy]benzamide
CID 31732776
2-[4-[benzenesulfonyl(methyl)amino]phenoxy]-N-(4-methylphenyl)acetamide
CID 17247012
2-[4-[(4-ethoxyphenyl)sulfamoyl]phenoxy]-N-(2-methyl-3-nitrophenyl)acetamide
CID 3962831
N-(2-methyl-3-nitrophenyl)-2-(4-propanoylphenoxy)acetamide
CID 18190903
2-(3,4-dimethylphenoxy)-N-(2-methyl-3-nitrophenyl)acetamide
CID 2991740
2-[4-[benzenesulfonyl(methyl)amino]phenoxy]-N-(2-methoxy-5-methylphenyl)acetamide
CID 17247048

Frequently Asked Questions

What is the IUPAC name of 2-[4-[benzenesulfonyl(methyl)amino]phenoxy]-N-(2-methyl-3-nitrophenyl)acetamide?
The IUPAC name of 2-[4-[benzenesulfonyl(methyl)amino]phenoxy]-N-(2-methyl-3-nitrophenyl)acetamide (CID 92649117) is 2-[4-[benzenesulfonyl(methyl)amino]phenoxy]-N-(2-methyl-3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[4-[benzenesulfonyl(methyl)amino]phenoxy]-N-(2-methyl-3-nitrophenyl)acetamide?
The canonical SMILES for 2-[4-[benzenesulfonyl(methyl)amino]phenoxy]-N-(2-methyl-3-nitrophenyl)acetamide is Cc1c(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[4-[benzenesulfonyl(methyl)amino]phenoxy]-N-(2-methyl-3-nitrophenyl)acetamide?
The InChIKey is KUULTCPHCIISMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O6S/c1-16-20(9-6-10-21(16)25(27)28)23-22(26)15-31-18-13-11-17(12-14-18)24(2)32(29,30)19-7-4-3-5-8-19/h3-14H,15H2,1-2H3,(H,23,26).
What are the key properties of 2-[4-[benzenesulfonyl(methyl)amino]phenoxy]-N-(2-methyl-3-nitrophenyl)acetamide?
2-[4-[benzenesulfonyl(methyl)amino]phenoxy]-N-(2-methyl-3-nitrophenyl)acetamide has a molecular weight of 455.49 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[benzenesulfonyl(methyl)amino]phenoxy]-N-(2-methyl-3-nitrophenyl)acetamide is sourced from PubChem (CID 92649117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).