N-(benzenesulfonyl)-N-(4-ethoxyphenyl)-3-nitrobenzamide

C21H18N2O6S — CID 19211370

IUPACN-(benzenesulfonyl)-N-(4-ethoxyphenyl)-3-nitrobenzamide
SMILESCCOc1ccc(N(C(=O)c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H18N2O6S/c1-2-29-19-13-11-17(12-14-19)22(30(27,28)20-9-4-3-5-10-20)21(24)16-7-6-8-18(15-16)23(25)26/h3-15H,2H2,1H3
InChIKeyJWRGXHLPSJSWER-UHFFFAOYSA-N
MW426.45 g/mol
LogP4.03
Rot. Bonds7

About N-(benzenesulfonyl)-N-(4-ethoxyphenyl)-3-nitrobenzamide

N-(benzenesulfonyl)-N-(4-ethoxyphenyl)-3-nitrobenzamide (PubChem CID 19211370) has the molecular formula C21H18N2O6S and a molecular weight of 426.45 g/mol. Its IUPAC name is N-(benzenesulfonyl)-N-(4-ethoxyphenyl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-N-(4-ethoxyphenyl)-3-nitrobenzamide
PubChem CID19211370
Molecular FormulaC21H18N2O6S
Molecular Weight426.45 g/mol
Exact Mass426.09
IUPAC NameN-(benzenesulfonyl)-N-(4-ethoxyphenyl)-3-nitrobenzamide
SMILESCCOc1ccc(N(C(=O)c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H18N2O6S/c1-2-29-19-13-11-17(12-14-19)22(30(27,28)20-9-4-3-5-10-20)21(24)16-7-6-8-18(15-16)23(25)26/h3-15H,2H2,1H3
InChIKeyJWRGXHLPSJSWER-UHFFFAOYSA-N
XLogP4.03
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 54.03
H-Bond Donors ≤ 50
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-(benzenesulfonyl)-3-nitro-N-phenylbenzamide
CID 19211365
N-(benzenesulfonyl)-N-(4-ethylphenyl)-3-nitrobenzamide
CID 19211368
N-(benzenesulfonyl)-N-(4-methoxyphenyl)-3,5-dinitrobenzamide
CID 19210794
N-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-3-nitrobenzamide
CID 10862483
N-(benzenesulfonyl)-N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 19210790
N-(4-ethoxyphenyl)-N-(4-methylphenyl)sulfonyl-4-phenylbenzamide
CID 19211132
2-(4-ethoxy-N-(3-nitrophenyl)sulfonylanilino)acetamide
CID 50893011
N-(benzenesulfonyl)-N-(4-ethylphenyl)-2-(4-nitrophenoxy)acetamide
CID 19217380
N-(benzenesulfonyl)-N-(4-ethylphenyl)-4-nitrobenzamide
CID 19210767
N-(4-chlorophenyl)sulfonyl-N-(4-ethoxyphenyl)-4-methyl-3-nitrobenzamide
CID 19211344
ethyl 5-[(4-ethoxyphenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-phenyl-1-benzofuran-3-carboxylate
CID 23833363
N-(benzenesulfonyl)-3-nitrobenzohydrazide
CID 53437533

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-N-(4-ethoxyphenyl)-3-nitrobenzamide?
The IUPAC name of N-(benzenesulfonyl)-N-(4-ethoxyphenyl)-3-nitrobenzamide (CID 19211370) is N-(benzenesulfonyl)-N-(4-ethoxyphenyl)-3-nitrobenzamide.
What is the SMILES notation for N-(benzenesulfonyl)-N-(4-ethoxyphenyl)-3-nitrobenzamide?
The canonical SMILES for N-(benzenesulfonyl)-N-(4-ethoxyphenyl)-3-nitrobenzamide is CCOc1ccc(N(C(=O)c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-(benzenesulfonyl)-N-(4-ethoxyphenyl)-3-nitrobenzamide?
The InChIKey is JWRGXHLPSJSWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O6S/c1-2-29-19-13-11-17(12-14-19)22(30(27,28)20-9-4-3-5-10-20)21(24)16-7-6-8-18(15-16)23(25)26/h3-15H,2H2,1H3.
What are the key properties of N-(benzenesulfonyl)-N-(4-ethoxyphenyl)-3-nitrobenzamide?
N-(benzenesulfonyl)-N-(4-ethoxyphenyl)-3-nitrobenzamide has a molecular weight of 426.45 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-N-(4-ethoxyphenyl)-3-nitrobenzamide is sourced from PubChem (CID 19211370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).