N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-methyl-3-nitrobenzamide

C16H16N2O6S — CID 108786368

IUPACN-(5-ethylsulfonyl-2-hydroxyphenyl)-2-methyl-3-nitrobenzamide
SMILESCCS(=O)(=O)c1ccc(O)c(NC(=O)c2cccc([N+](=O)[O-])c2C)c1
InChIInChI=1S/C16H16N2O6S/c1-3-25(23,24)11-7-8-15(19)13(9-11)17-16(20)12-5-4-6-14(10(12)2)18(21)22/h4-9,19H,3H2,1-2H3,(H,17,20)
InChIKeyCQDUKQIBQJFEGQ-UHFFFAOYSA-N
MW364.38 g/mol
LogP2.65
Rot. Bonds5

About N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-methyl-3-nitrobenzamide

N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-methyl-3-nitrobenzamide (PubChem CID 108786368) has the molecular formula C16H16N2O6S and a molecular weight of 364.38 g/mol. Its IUPAC name is N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(5-ethylsulfonyl-2-hydroxyphenyl)-2-methyl-3-nitrobenzamide
PubChem CID108786368
Molecular FormulaC16H16N2O6S
Molecular Weight364.38 g/mol
Exact Mass364.07
IUPAC NameN-(5-ethylsulfonyl-2-hydroxyphenyl)-2-methyl-3-nitrobenzamide
SMILESCCS(=O)(=O)c1ccc(O)c(NC(=O)c2cccc([N+](=O)[O-])c2C)c1
InChIInChI=1S/C16H16N2O6S/c1-3-25(23,24)11-7-8-15(19)13(9-11)17-16(20)12-5-4-6-14(10(12)2)18(21)22/h4-9,19H,3H2,1-2H3,(H,17,20)
InChIKeyCQDUKQIBQJFEGQ-UHFFFAOYSA-N
XLogP2.65
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-(2-methyl-5-methylsulfonylphenyl)-3-nitrobenzamide
CID 27990756
N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-iodobenzamide
CID 78794976
N-(5-ethylsulfonyl-2-hydroxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478569
N-[5-(diethylsulfamoyl)-2-ethoxyphenyl]-2-methyl-3-nitrobenzamide
CID 26891825
N-[2-(ethylcarbamoyl)phenyl]-2-methyl-3-nitrobenzamide
CID 35361781
N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2,3-dimethylbenzamide
CID 35993068
2-methyl-N-[3-[(2-methyl-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3644824
N-(2,4-dinitrophenyl)-2-methyl-3-nitrobenzamide
CID 4674199
N-(5-ethylsulfonyl-2-hydroxyphenyl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135803302
N-(2-hydroxy-5-nitrophenyl)-2,3-dimethylbenzamide
CID 103863236
methyl N-(5-ethylsulfonyl-2-hydroxyphenyl)carbamate
CID 71211128
N-(2-fluorophenyl)-2-methyl-3-nitrobenzamide
CID 710979

Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-methyl-3-nitrobenzamide?
The IUPAC name of N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-methyl-3-nitrobenzamide (CID 108786368) is N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-methyl-3-nitrobenzamide is CCS(=O)(=O)c1ccc(O)c(NC(=O)c2cccc([N+](=O)[O-])c2C)c1.
What is the InChIKey of N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-methyl-3-nitrobenzamide?
The InChIKey is CQDUKQIBQJFEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6S/c1-3-25(23,24)11-7-8-15(19)13(9-11)17-16(20)12-5-4-6-14(10(12)2)18(21)22/h4-9,19H,3H2,1-2H3,(H,17,20).
What are the key properties of N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-methyl-3-nitrobenzamide?
N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-methyl-3-nitrobenzamide has a molecular weight of 364.38 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 108786368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).