2-fluoro-N-(2-methylsulfanylphenyl)-5-nitrobenzamide

C14H11FN2O3S — CID 61042259

IUPAC2-fluoro-N-(2-methylsulfanylphenyl)-5-nitrobenzamide
SMILESCSc1ccccc1NC(=O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C14H11FN2O3S/c1-21-13-5-3-2-4-12(13)16-14(18)10-8-9(17(19)20)6-7-11(10)15/h2-8H,1H3,(H,16,18)
InChIKeyVKPQNMPXGJIJKY-UHFFFAOYSA-N
MW306.32 g/mol
LogP3.71
Rot. Bonds4

About 2-fluoro-N-(2-methylsulfanylphenyl)-5-nitrobenzamide

2-fluoro-N-(2-methylsulfanylphenyl)-5-nitrobenzamide (PubChem CID 61042259) has the molecular formula C14H11FN2O3S and a molecular weight of 306.32 g/mol. Its IUPAC name is 2-fluoro-N-(2-methylsulfanylphenyl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-fluoro-N-(2-methylsulfanylphenyl)-5-nitrobenzamide
PubChem CID61042259
Molecular FormulaC14H11FN2O3S
Molecular Weight306.32 g/mol
Exact Mass306.05
IUPAC Name2-fluoro-N-(2-methylsulfanylphenyl)-5-nitrobenzamide
SMILESCSc1ccccc1NC(=O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C14H11FN2O3S/c1-21-13-5-3-2-4-12(13)16-14(18)10-8-9(17(19)20)6-7-11(10)15/h2-8H,1H3,(H,16,18)
InChIKeyVKPQNMPXGJIJKY-UHFFFAOYSA-N
XLogP3.71
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-cyanophenyl)-2-fluoro-5-nitrobenzamide
CID 43377431
2-fluoro-N-methyl-5-nitrobenzamide
CID 43377394
N-(4-chloro-2-iodophenyl)-2-fluoro-5-nitrobenzamide
CID 103766905
2-fluoro-N-(4-methylphenyl)-5-nitrobenzamide
CID 43377467
2-fluoro-N-(4-iodophenyl)-5-nitrobenzamide
CID 43377569
N-(4-chlorophenyl)-2-fluoro-5-nitrobenzamide
CID 43377429
1-fluoro-2-(2-methylsulfanylphenyl)-4-nitrobenzene
CID 22285277
2-chloro-5-nitro-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide
CID 43043195
N-(3-ethyl-1-methylpyrazol-4-yl)-2-fluoro-5-nitrobenzamide
CID 107462590
N'-acetyl-2-fluoro-5-nitrobenzohydrazide
CID 61216707
2-fluoro-N-(2-methoxy-4-nitrophenyl)benzamide
CID 2885825
(2R)-2-[(2-fluoro-5-nitrobenzoyl)amino]propanoic acid
CID 54991135

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(2-methylsulfanylphenyl)-5-nitrobenzamide?
The IUPAC name of 2-fluoro-N-(2-methylsulfanylphenyl)-5-nitrobenzamide (CID 61042259) is 2-fluoro-N-(2-methylsulfanylphenyl)-5-nitrobenzamide.
What is the SMILES notation for 2-fluoro-N-(2-methylsulfanylphenyl)-5-nitrobenzamide?
The canonical SMILES for 2-fluoro-N-(2-methylsulfanylphenyl)-5-nitrobenzamide is CSc1ccccc1NC(=O)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of 2-fluoro-N-(2-methylsulfanylphenyl)-5-nitrobenzamide?
The InChIKey is VKPQNMPXGJIJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O3S/c1-21-13-5-3-2-4-12(13)16-14(18)10-8-9(17(19)20)6-7-11(10)15/h2-8H,1H3,(H,16,18).
What are the key properties of 2-fluoro-N-(2-methylsulfanylphenyl)-5-nitrobenzamide?
2-fluoro-N-(2-methylsulfanylphenyl)-5-nitrobenzamide has a molecular weight of 306.32 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(2-methylsulfanylphenyl)-5-nitrobenzamide is sourced from PubChem (CID 61042259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).