2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2-ethoxyphenyl)acetamide

C22H21N3O6S — CID 1016308

IUPAC2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2-ethoxyphenyl)acetamide
SMILESCCOc1ccccc1NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H21N3O6S/c1-2-31-21-14-7-6-13-20(21)23-22(26)16-24(17-9-8-10-18(15-17)25(27)28)32(29,30)19-11-4-3-5-12-19/h3-15H,2,16H2,1H3,(H,23,26)
InChIKeyKIJHXVWYVUTQMZ-UHFFFAOYSA-N
MW455.49 g/mol
LogP3.83
Rot. Bonds9

About 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2-ethoxyphenyl)acetamide

2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2-ethoxyphenyl)acetamide (PubChem CID 1016308) has the molecular formula C22H21N3O6S and a molecular weight of 455.49 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2-ethoxyphenyl)acetamide
PubChem CID1016308
Molecular FormulaC22H21N3O6S
Molecular Weight455.49 g/mol
Exact Mass455.12
IUPAC Name2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2-ethoxyphenyl)acetamide
SMILESCCOc1ccccc1NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H21N3O6S/c1-2-31-21-14-7-6-13-20(21)23-22(26)16-24(17-9-8-10-18(15-17)25(27)28)32(29,30)19-11-4-3-5-12-19/h3-15H,2,16H2,1H3,(H,23,26)
InChIKeyKIJHXVWYVUTQMZ-UHFFFAOYSA-N
XLogP3.83
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 ≤ 53.83
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-[N-(benzenesulfonyl)anilino]-N-(2-ethoxyphenyl)acetamide
CID 1095152
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2,4-dimethoxyphenyl)acetamide
CID 1016304
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2,4-dimethylphenyl)acetamide
CID 1118122
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2,4-difluorophenyl)acetamide
CID 1317979
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 1362811
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-methylacetamide
CID 846747
ethyl 4-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]amino]-3-chlorobenzoate
CID 30305481
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 137077728
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-(2-ethoxyphenyl)acetamide
CID 126123006
N-(2-ethoxyphenyl)-2-(N-(4-methoxy-3-methylphenyl)sulfonylanilino)acetamide
CID 30259956
N-(2-ethoxyphenyl)-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 1098081
N-(2-ethoxyphenyl)-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 30259950

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2-ethoxyphenyl)acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2-ethoxyphenyl)acetamide (CID 1016308) is 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2-ethoxyphenyl)acetamide is CCOc1ccccc1NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2-ethoxyphenyl)acetamide?
The InChIKey is KIJHXVWYVUTQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O6S/c1-2-31-21-14-7-6-13-20(21)23-22(26)16-24(17-9-8-10-18(15-17)25(27)28)32(29,30)19-11-4-3-5-12-19/h3-15H,2,16H2,1H3,(H,23,26).
What are the key properties of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2-ethoxyphenyl)acetamide?
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2-ethoxyphenyl)acetamide has a molecular weight of 455.49 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(2-ethoxyphenyl)acetamide is sourced from PubChem (CID 1016308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).