N-(2,5-diethoxyphenyl)-3-methylsulfonyl-5-nitrobenzamide

C18H20N2O7S — CID 47847842

IUPACN-(2,5-diethoxyphenyl)-3-methylsulfonyl-5-nitrobenzamide
SMILESCCOc1ccc(OCC)c(NC(=O)c2cc([N+](=O)[O-])cc(S(C)(=O)=O)c2)c1
InChIInChI=1S/C18H20N2O7S/c1-4-26-14-6-7-17(27-5-2)16(11-14)19-18(21)12-8-13(20(22)23)10-15(9-12)28(3,24)25/h6-11H,4-5H2,1-3H3,(H,19,21)
InChIKeyGBCBJYMJRLIFLU-UHFFFAOYSA-N
MW408.43 g/mol
LogP3.05
Rot. Bonds8

About N-(2,5-diethoxyphenyl)-3-methylsulfonyl-5-nitrobenzamide

N-(2,5-diethoxyphenyl)-3-methylsulfonyl-5-nitrobenzamide (PubChem CID 47847842) has the molecular formula C18H20N2O7S and a molecular weight of 408.43 g/mol. Its IUPAC name is N-(2,5-diethoxyphenyl)-3-methylsulfonyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-(2,5-diethoxyphenyl)-3-methylsulfonyl-5-nitrobenzamide
PubChem CID47847842
Molecular FormulaC18H20N2O7S
Molecular Weight408.43 g/mol
Exact Mass408.10
IUPAC NameN-(2,5-diethoxyphenyl)-3-methylsulfonyl-5-nitrobenzamide
SMILESCCOc1ccc(OCC)c(NC(=O)c2cc([N+](=O)[O-])cc(S(C)(=O)=O)c2)c1
InChIInChI=1S/C18H20N2O7S/c1-4-26-14-6-7-17(27-5-2)16(11-14)19-18(21)12-8-13(20(22)23)10-15(9-12)28(3,24)25/h6-11H,4-5H2,1-3H3,(H,19,21)
InChIKeyGBCBJYMJRLIFLU-UHFFFAOYSA-N
XLogP3.05
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methoxy-3-pyridinyl)-3-methylsulfonyl-5-nitrobenzamide
CID 47856433
1-N,3-N-bis(2,5-dimethoxyphenyl)-5-nitrobenzene-1,3-dicarboxamide
CID 1116125
3,5-diacetamido-N-(2,5-diethoxyphenyl)benzamide
CID 9490111
3,4,5-triethoxy-N-(4-ethoxy-2-nitrophenyl)benzamide
CID 2862752
N-[2-(methylamino)ethyl]-3-methylsulfonyl-5-nitrobenzamide
CID 119504304
N-(2,5-diethoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 75618226
N-(2-ethyl-6-methylphenyl)-3-methylsulfonyl-5-nitrobenzamide
CID 47076563
N-[5-(diethylsulfamoyl)-2-ethoxyphenyl]-4-methoxybenzamide
CID 8501680
N-[2-(2-methoxyethoxy)-5-piperidin-1-ylsulfonylphenyl]-3,5-dinitrobenzamide
CID 3411486
N-[4-(tert-butylcarbamoyl)phenyl]-3-methylsulfonyl-5-nitrobenzamide
CID 47852112
N-(2,5-diethoxyphenyl)-2-ethoxybenzamide
CID 43000684
N-[2-(4-ethoxyphenoxy)phenyl]-3-nitrobenzamide
CID 7925385

Frequently Asked Questions

What is the IUPAC name of N-(2,5-diethoxyphenyl)-3-methylsulfonyl-5-nitrobenzamide?
The IUPAC name of N-(2,5-diethoxyphenyl)-3-methylsulfonyl-5-nitrobenzamide (CID 47847842) is N-(2,5-diethoxyphenyl)-3-methylsulfonyl-5-nitrobenzamide.
What is the SMILES notation for N-(2,5-diethoxyphenyl)-3-methylsulfonyl-5-nitrobenzamide?
The canonical SMILES for N-(2,5-diethoxyphenyl)-3-methylsulfonyl-5-nitrobenzamide is CCOc1ccc(OCC)c(NC(=O)c2cc([N+](=O)[O-])cc(S(C)(=O)=O)c2)c1.
What is the InChIKey of N-(2,5-diethoxyphenyl)-3-methylsulfonyl-5-nitrobenzamide?
The InChIKey is GBCBJYMJRLIFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O7S/c1-4-26-14-6-7-17(27-5-2)16(11-14)19-18(21)12-8-13(20(22)23)10-15(9-12)28(3,24)25/h6-11H,4-5H2,1-3H3,(H,19,21).
What are the key properties of N-(2,5-diethoxyphenyl)-3-methylsulfonyl-5-nitrobenzamide?
N-(2,5-diethoxyphenyl)-3-methylsulfonyl-5-nitrobenzamide has a molecular weight of 408.43 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-diethoxyphenyl)-3-methylsulfonyl-5-nitrobenzamide is sourced from PubChem (CID 47847842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).