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

C18H21N3O6S — CID 92649068

IUPAC2-[4-[ethyl(methylsulfonyl)amino]phenoxy]-N-(2-methyl-3-nitrophenyl)acetamide
SMILESCCN(c1ccc(OCC(=O)Nc2cccc([N+](=O)[O-])c2C)cc1)S(C)(=O)=O
InChIInChI=1S/C18H21N3O6S/c1-4-20(28(3,25)26)14-8-10-15(11-9-14)27-12-18(22)19-16-6-5-7-17(13(16)2)21(23)24/h5-11H,4,12H2,1-3H3,(H,19,22)
InChIKeyJGDPPGHZKAEHRW-UHFFFAOYSA-N
MW407.45 g/mol
LogP2.71
Rot. Bonds8

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

2-[4-[ethyl(methylsulfonyl)amino]phenoxy]-N-(2-methyl-3-nitrophenyl)acetamide (PubChem CID 92649068) has the molecular formula C18H21N3O6S and a molecular weight of 407.45 g/mol. Its IUPAC name is 2-[4-[ethyl(methylsulfonyl)amino]phenoxy]-N-(2-methyl-3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[ethyl(methylsulfonyl)amino]phenoxy]-N-(2-methyl-3-nitrophenyl)acetamide
PubChem CID92649068
Molecular FormulaC18H21N3O6S
Molecular Weight407.45 g/mol
Exact Mass407.12
IUPAC Name2-[4-[ethyl(methylsulfonyl)amino]phenoxy]-N-(2-methyl-3-nitrophenyl)acetamide
SMILESCCN(c1ccc(OCC(=O)Nc2cccc([N+](=O)[O-])c2C)cc1)S(C)(=O)=O
InChIInChI=1S/C18H21N3O6S/c1-4-20(28(3,25)26)14-8-10-15(11-9-14)27-12-18(22)19-16-6-5-7-17(13(16)2)21(23)24/h5-11H,4,12H2,1-3H3,(H,19,22)
InChIKeyJGDPPGHZKAEHRW-UHFFFAOYSA-N
XLogP2.71
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 52.71
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

N-(2-methyl-3-nitrophenyl)-2-(4-nitrophenoxy)acetamide
CID 2632166
2-[4-[benzenesulfonyl(methyl)amino]phenoxy]-N-(2-methyl-3-nitrophenyl)acetamide
CID 92649117
N-(2-methyl-3-nitrophenyl)-2-(4-propanoylphenoxy)acetamide
CID 18190903
4-[2-(2-methyl-3-nitroanilino)-2-oxoethoxy]benzamide
CID 31732776
2-[4-[(4-ethoxyphenyl)sulfamoyl]phenoxy]-N-(2-methyl-3-nitrophenyl)acetamide
CID 3962831
2-(3,4-dimethylphenoxy)-N-(2-methyl-3-nitrophenyl)acetamide
CID 2991740
2-[N-(benzenesulfonyl)-4-phenoxyanilino]-N-(2-methyl-3-nitrophenyl)acetamide
CID 126413914
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(2-methyl-3-nitrophenyl)propanamide
CID 7330182
2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]-N-(3-chloro-2-methylphenyl)acetamide
CID 17247131
N-(2-methyl-3-nitrophenyl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 9393928
2-(3-acetyl-N-methylsulfonylanilino)-N-(2-methyl-3-nitrophenyl)acetamide
CID 2712117
(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(2-methyl-3-nitrophenyl)butanamide
CID 100612839

Frequently Asked Questions

What is the IUPAC name of 2-[4-[ethyl(methylsulfonyl)amino]phenoxy]-N-(2-methyl-3-nitrophenyl)acetamide?
The IUPAC name of 2-[4-[ethyl(methylsulfonyl)amino]phenoxy]-N-(2-methyl-3-nitrophenyl)acetamide (CID 92649068) is 2-[4-[ethyl(methylsulfonyl)amino]phenoxy]-N-(2-methyl-3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[4-[ethyl(methylsulfonyl)amino]phenoxy]-N-(2-methyl-3-nitrophenyl)acetamide?
The canonical SMILES for 2-[4-[ethyl(methylsulfonyl)amino]phenoxy]-N-(2-methyl-3-nitrophenyl)acetamide is CCN(c1ccc(OCC(=O)Nc2cccc([N+](=O)[O-])c2C)cc1)S(C)(=O)=O.
What is the InChIKey of 2-[4-[ethyl(methylsulfonyl)amino]phenoxy]-N-(2-methyl-3-nitrophenyl)acetamide?
The InChIKey is JGDPPGHZKAEHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O6S/c1-4-20(28(3,25)26)14-8-10-15(11-9-14)27-12-18(22)19-16-6-5-7-17(13(16)2)21(23)24/h5-11H,4,12H2,1-3H3,(H,19,22).
What are the key properties of 2-[4-[ethyl(methylsulfonyl)amino]phenoxy]-N-(2-methyl-3-nitrophenyl)acetamide?
2-[4-[ethyl(methylsulfonyl)amino]phenoxy]-N-(2-methyl-3-nitrophenyl)acetamide has a molecular weight of 407.45 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[ethyl(methylsulfonyl)amino]phenoxy]-N-(2-methyl-3-nitrophenyl)acetamide is sourced from PubChem (CID 92649068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).