N-(2-methoxy-3-pyridinyl)-3-methylsulfonyl-5-nitrobenzamide

C14H13N3O6S — CID 47856433

IUPACN-(2-methoxy-3-pyridinyl)-3-methylsulfonyl-5-nitrobenzamide
SMILESCOc1ncccc1NC(=O)c1cc([N+](=O)[O-])cc(S(C)(=O)=O)c1
InChIInChI=1S/C14H13N3O6S/c1-23-14-12(4-3-5-15-14)16-13(18)9-6-10(17(19)20)8-11(7-9)24(2,21)22/h3-8H,1-2H3,(H,16,18)
InChIKeyJEBUYAHUTJHMMS-UHFFFAOYSA-N
MW351.34 g/mol
LogP1.65
Rot. Bonds5

About N-(2-methoxy-3-pyridinyl)-3-methylsulfonyl-5-nitrobenzamide

N-(2-methoxy-3-pyridinyl)-3-methylsulfonyl-5-nitrobenzamide (PubChem CID 47856433) has the molecular formula C14H13N3O6S and a molecular weight of 351.34 g/mol. Its IUPAC name is N-(2-methoxy-3-pyridinyl)-3-methylsulfonyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-(2-methoxy-3-pyridinyl)-3-methylsulfonyl-5-nitrobenzamide
PubChem CID47856433
Molecular FormulaC14H13N3O6S
Molecular Weight351.34 g/mol
Exact Mass351.05
IUPAC NameN-(2-methoxy-3-pyridinyl)-3-methylsulfonyl-5-nitrobenzamide
SMILESCOc1ncccc1NC(=O)c1cc([N+](=O)[O-])cc(S(C)(=O)=O)c1
InChIInChI=1S/C14H13N3O6S/c1-23-14-12(4-3-5-15-14)16-13(18)9-6-10(17(19)20)8-11(7-9)24(2,21)22/h3-8H,1-2H3,(H,16,18)
InChIKeyJEBUYAHUTJHMMS-UHFFFAOYSA-N
XLogP1.65
TPSA128.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 51.65
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-(2,5-diethoxyphenyl)-3-methylsulfonyl-5-nitrobenzamide
CID 47847842
N-(2-hydroxy-5-nitrophenyl)-2-methoxypyridine-3-carboxamide
CID 103863259
N-[2-(3-hydroxyphenyl)pyrimidin-5-yl]-3-methylsulfonyl-5-nitrobenzamide
CID 56522052
N-(2-ethyl-6-methylphenyl)-3-methylsulfonyl-5-nitrobenzamide
CID 47076563
3-fluoro-N-(2-methoxy-3-pyridinyl)benzamide
CID 47038518
N-[4-(tert-butylcarbamoyl)phenyl]-3-methylsulfonyl-5-nitrobenzamide
CID 47852112
N-(2-methoxy-3-pyridinyl)-1H-pyrazole-4-carboxamide
CID 60973003
methyl 3-nitro-5-[(2-pyrazol-1-yl-3-pyridinyl)carbamoyl]benzoate
CID 30887094
3-methylsulfonyl-5-nitro-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide
CID 47883641
3-bromo-N-(2-methoxy-3-pyridinyl)-4-methylbenzamide
CID 79467189
ethane;methyl 3-[(3-hydroxy-2-pyridinyl)carbamoyl]-5-nitrobenzoate
CID 143408545
1-N,3-N-bis(2,3-dimethylphenyl)-5-nitrobenzene-1,3-dicarboxamide
CID 3379154

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-3-pyridinyl)-3-methylsulfonyl-5-nitrobenzamide?
The IUPAC name of N-(2-methoxy-3-pyridinyl)-3-methylsulfonyl-5-nitrobenzamide (CID 47856433) is N-(2-methoxy-3-pyridinyl)-3-methylsulfonyl-5-nitrobenzamide.
What is the SMILES notation for N-(2-methoxy-3-pyridinyl)-3-methylsulfonyl-5-nitrobenzamide?
The canonical SMILES for N-(2-methoxy-3-pyridinyl)-3-methylsulfonyl-5-nitrobenzamide is COc1ncccc1NC(=O)c1cc([N+](=O)[O-])cc(S(C)(=O)=O)c1.
What is the InChIKey of N-(2-methoxy-3-pyridinyl)-3-methylsulfonyl-5-nitrobenzamide?
The InChIKey is JEBUYAHUTJHMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O6S/c1-23-14-12(4-3-5-15-14)16-13(18)9-6-10(17(19)20)8-11(7-9)24(2,21)22/h3-8H,1-2H3,(H,16,18).
What are the key properties of N-(2-methoxy-3-pyridinyl)-3-methylsulfonyl-5-nitrobenzamide?
N-(2-methoxy-3-pyridinyl)-3-methylsulfonyl-5-nitrobenzamide has a molecular weight of 351.34 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-3-pyridinyl)-3-methylsulfonyl-5-nitrobenzamide is sourced from PubChem (CID 47856433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).