4-fluoro-N-methylsulfonyl-3-nitrobenzamide

C8H7FN2O5S — CID 153492334

IUPAC4-fluoro-N-methylsulfonyl-3-nitrobenzamide
SMILESCS(=O)(=O)NC(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C8H7FN2O5S/c1-17(15,16)10-8(12)5-2-3-6(9)7(4-5)11(13)14/h2-4H,1H3,(H,10,12)
InChIKeyVKYTXEOLKRBWNO-UHFFFAOYSA-N
MW262.22 g/mol
LogP0.42
Rot. Bonds3

About 4-fluoro-N-methylsulfonyl-3-nitrobenzamide

4-fluoro-N-methylsulfonyl-3-nitrobenzamide (PubChem CID 153492334) has the molecular formula C8H7FN2O5S and a molecular weight of 262.22 g/mol. Its IUPAC name is 4-fluoro-N-methylsulfonyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-fluoro-N-methylsulfonyl-3-nitrobenzamide
PubChem CID153492334
Molecular FormulaC8H7FN2O5S
Molecular Weight262.22 g/mol
Exact Mass262.01
IUPAC Name4-fluoro-N-methylsulfonyl-3-nitrobenzamide
SMILESCS(=O)(=O)NC(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C8H7FN2O5S/c1-17(15,16)10-8(12)5-2-3-6(9)7(4-5)11(13)14/h2-4H,1H3,(H,10,12)
InChIKeyVKYTXEOLKRBWNO-UHFFFAOYSA-N
XLogP0.42
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.22
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-fluoro-3-nitro-N-sulfanylbenzamide
CID 142948721
4-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzamide
CID 106180498
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
N-(cyanomethyl)-4-fluoro-3-nitrobenzamide
CID 61249673
N-(2,5-dimethylpyrrol-1-yl)-4-fluoro-3-nitrobenzamide
CID 79101237
4-fluoro-N-[(1-methylcyclopropyl)methyl]-3-nitrobenzamide
CID 103722148
N-(2,2-dimethoxyethyl)-4-fluoro-3-nitrobenzamide
CID 61249664
N-methylsulfonyl-3,5-dinitrobenzamide
CID 90139670
N-(3,5-dichlorophenyl)-4-fluoro-3-nitrobenzamide
CID 43215672
4-fluoro-3-nitro-N-pyrrol-1-ylbenzamide
CID 79100073
4-fluoro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide
CID 113238450
4-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-3-nitrobenzamide
CID 113293753

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-methylsulfonyl-3-nitrobenzamide?
The IUPAC name of 4-fluoro-N-methylsulfonyl-3-nitrobenzamide (CID 153492334) is 4-fluoro-N-methylsulfonyl-3-nitrobenzamide.
What is the SMILES notation for 4-fluoro-N-methylsulfonyl-3-nitrobenzamide?
The canonical SMILES for 4-fluoro-N-methylsulfonyl-3-nitrobenzamide is CS(=O)(=O)NC(=O)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 4-fluoro-N-methylsulfonyl-3-nitrobenzamide?
The InChIKey is VKYTXEOLKRBWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FN2O5S/c1-17(15,16)10-8(12)5-2-3-6(9)7(4-5)11(13)14/h2-4H,1H3,(H,10,12).
What are the key properties of 4-fluoro-N-methylsulfonyl-3-nitrobenzamide?
4-fluoro-N-methylsulfonyl-3-nitrobenzamide has a molecular weight of 262.22 g/mol, XLogP of 0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-methylsulfonyl-3-nitrobenzamide is sourced from PubChem (CID 153492334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).