5-ethoxy-4-methoxy-N-(3-methylsulfonylphenyl)-2-nitrobenzamide

C17H18N2O7S — CID 26975903

IUPAC5-ethoxy-4-methoxy-N-(3-methylsulfonylphenyl)-2-nitrobenzamide
SMILESCCOc1cc(C(=O)Nc2cccc(S(C)(=O)=O)c2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H18N2O7S/c1-4-26-16-9-13(14(19(21)22)10-15(16)25-2)17(20)18-11-6-5-7-12(8-11)27(3,23)24/h5-10H,4H2,1-3H3,(H,18,20)
InChIKeyCEKOQWUCUGOFAN-UHFFFAOYSA-N
MW394.41 g/mol
LogP2.66
Rot. Bonds7

About 5-ethoxy-4-methoxy-N-(3-methylsulfonylphenyl)-2-nitrobenzamide

5-ethoxy-4-methoxy-N-(3-methylsulfonylphenyl)-2-nitrobenzamide (PubChem CID 26975903) has the molecular formula C17H18N2O7S and a molecular weight of 394.41 g/mol. Its IUPAC name is 5-ethoxy-4-methoxy-N-(3-methylsulfonylphenyl)-2-nitrobenzamide.

Molecular Properties

Compound Name5-ethoxy-4-methoxy-N-(3-methylsulfonylphenyl)-2-nitrobenzamide
PubChem CID26975903
Molecular FormulaC17H18N2O7S
Molecular Weight394.41 g/mol
Exact Mass394.08
IUPAC Name5-ethoxy-4-methoxy-N-(3-methylsulfonylphenyl)-2-nitrobenzamide
SMILESCCOc1cc(C(=O)Nc2cccc(S(C)(=O)=O)c2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H18N2O7S/c1-4-26-16-9-13(14(19(21)22)10-15(16)25-2)17(20)18-11-6-5-7-12(8-11)27(3,23)24/h5-10H,4H2,1-3H3,(H,18,20)
InChIKeyCEKOQWUCUGOFAN-UHFFFAOYSA-N
XLogP2.66
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.66
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-(3,4-dichlorophenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 26719659
5-ethoxy-4-methoxy-N-[4-(2-methylpropanoylamino)phenyl]-2-nitrobenzamide
CID 42122425
N-(3-acetamido-4-methylphenyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 55746807
4-ethoxy-5-methoxy-2-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 9255470
N-(4-acetamido-3-chlorophenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 41305442
4-ethoxy-N-[4-[ethyl(propan-2-yl)amino]phenyl]-5-methoxy-2-nitrobenzamide
CID 25392093
N-[4-(2-amino-2-oxoethoxy)phenyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 55566481
N-[6-(dimethylamino)-3-pyridinyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 30295546
N-(2,4-dimethoxyphenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 8927273
N-(2,5-dimethoxyphenyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 34051188
4-ethoxy-5-methoxy-2-nitro-N-(4-pyrazol-1-ylphenyl)benzamide
CID 31907819
4-ethoxy-5-methoxy-N-(1-methylpyrazol-4-yl)-2-nitrobenzamide
CID 31920662

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-4-methoxy-N-(3-methylsulfonylphenyl)-2-nitrobenzamide?
The IUPAC name of 5-ethoxy-4-methoxy-N-(3-methylsulfonylphenyl)-2-nitrobenzamide (CID 26975903) is 5-ethoxy-4-methoxy-N-(3-methylsulfonylphenyl)-2-nitrobenzamide.
What is the SMILES notation for 5-ethoxy-4-methoxy-N-(3-methylsulfonylphenyl)-2-nitrobenzamide?
The canonical SMILES for 5-ethoxy-4-methoxy-N-(3-methylsulfonylphenyl)-2-nitrobenzamide is CCOc1cc(C(=O)Nc2cccc(S(C)(=O)=O)c2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 5-ethoxy-4-methoxy-N-(3-methylsulfonylphenyl)-2-nitrobenzamide?
The InChIKey is CEKOQWUCUGOFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O7S/c1-4-26-16-9-13(14(19(21)22)10-15(16)25-2)17(20)18-11-6-5-7-12(8-11)27(3,23)24/h5-10H,4H2,1-3H3,(H,18,20).
What are the key properties of 5-ethoxy-4-methoxy-N-(3-methylsulfonylphenyl)-2-nitrobenzamide?
5-ethoxy-4-methoxy-N-(3-methylsulfonylphenyl)-2-nitrobenzamide has a molecular weight of 394.41 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-4-methoxy-N-(3-methylsulfonylphenyl)-2-nitrobenzamide is sourced from PubChem (CID 26975903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).