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

C22H21N3O6S — CID 30129033

IUPAC2-[4-[benzyl(methylsulfonyl)amino]phenoxy]-N-(3-nitrophenyl)acetamide
SMILESCS(=O)(=O)N(Cc1ccccc1)c1ccc(OCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H21N3O6S/c1-32(29,30)24(15-17-6-3-2-4-7-17)19-10-12-21(13-11-19)31-16-22(26)23-18-8-5-9-20(14-18)25(27)28/h2-14H,15-16H2,1H3,(H,23,26)
InChIKeyQSRCMVOULHRQSY-UHFFFAOYSA-N
MW455.49 g/mol
LogP3.58
Rot. Bonds9

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

2-[4-[benzyl(methylsulfonyl)amino]phenoxy]-N-(3-nitrophenyl)acetamide (PubChem CID 30129033) has the molecular formula C22H21N3O6S and a molecular weight of 455.49 g/mol. Its IUPAC name is 2-[4-[benzyl(methylsulfonyl)amino]phenoxy]-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[benzyl(methylsulfonyl)amino]phenoxy]-N-(3-nitrophenyl)acetamide
PubChem CID30129033
Molecular FormulaC22H21N3O6S
Molecular Weight455.49 g/mol
Exact Mass455.12
IUPAC Name2-[4-[benzyl(methylsulfonyl)amino]phenoxy]-N-(3-nitrophenyl)acetamide
SMILESCS(=O)(=O)N(Cc1ccccc1)c1ccc(OCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H21N3O6S/c1-32(29,30)24(15-17-6-3-2-4-7-17)19-10-12-21(13-11-19)31-16-22(26)23-18-8-5-9-20(14-18)25(27)28/h2-14H,15-16H2,1H3,(H,23,26)
InChIKeyQSRCMVOULHRQSY-UHFFFAOYSA-N
XLogP3.58
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 53.58
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-[benzyl(methylsulfonyl)amino]phenoxy]-N-(3-bromophenyl)acetamide
CID 30128918
2-(4-methoxyphenoxy)-N-(3-nitrophenyl)acetamide
CID 690203
2-[4-[benzyl(methylsulfonyl)amino]phenoxy]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 30128970
N-(3-acetamidophenyl)-2-[4-[benzyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide
CID 17247460
2-[4-[benzyl(methylsulfonyl)amino]phenoxy]-N-(9-ethylcarbazol-3-yl)acetamide
CID 30129148
2-[4-[benzyl(methylsulfonyl)amino]phenoxy]-N-(2-methylsulfanylphenyl)acetamide
CID 30129121
2-[4-[benzyl(methylsulfonyl)amino]phenoxy]-N-(2,5-dichlorophenyl)acetamide
CID 30128942
N-(3-ethylphenyl)-2-(4-nitrophenoxy)acetamide
CID 2632103
N-(3-nitrophenyl)-2-[(2-phenoxyacetyl)amino]acetamide
CID 7965634
2-(3,5-dimethylphenoxy)-N-(3-nitrophenyl)acetamide
CID 926852
N-(4-ethoxyphenyl)-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 1290835
2-(4-nitrophenoxy)-N-phenylacetamide
CID 923397

Frequently Asked Questions

What is the IUPAC name of 2-[4-[benzyl(methylsulfonyl)amino]phenoxy]-N-(3-nitrophenyl)acetamide?
The IUPAC name of 2-[4-[benzyl(methylsulfonyl)amino]phenoxy]-N-(3-nitrophenyl)acetamide (CID 30129033) is 2-[4-[benzyl(methylsulfonyl)amino]phenoxy]-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[4-[benzyl(methylsulfonyl)amino]phenoxy]-N-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-[4-[benzyl(methylsulfonyl)amino]phenoxy]-N-(3-nitrophenyl)acetamide is CS(=O)(=O)N(Cc1ccccc1)c1ccc(OCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 2-[4-[benzyl(methylsulfonyl)amino]phenoxy]-N-(3-nitrophenyl)acetamide?
The InChIKey is QSRCMVOULHRQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O6S/c1-32(29,30)24(15-17-6-3-2-4-7-17)19-10-12-21(13-11-19)31-16-22(26)23-18-8-5-9-20(14-18)25(27)28/h2-14H,15-16H2,1H3,(H,23,26).
What are the key properties of 2-[4-[benzyl(methylsulfonyl)amino]phenoxy]-N-(3-nitrophenyl)acetamide?
2-[4-[benzyl(methylsulfonyl)amino]phenoxy]-N-(3-nitrophenyl)acetamide has a molecular weight of 455.49 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[benzyl(methylsulfonyl)amino]phenoxy]-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 30129033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).