2-fluoro-N-[(4-methylsulfanylphenyl)methyl]-5-nitrobenzamide

C15H13FN2O3S — CID 22467430

IUPAC2-fluoro-N-[(4-methylsulfanylphenyl)methyl]-5-nitrobenzamide
SMILESCSc1ccc(CNC(=O)c2cc([N+](=O)[O-])ccc2F)cc1
InChIInChI=1S/C15H13FN2O3S/c1-22-12-5-2-10(3-6-12)9-17-15(19)13-8-11(18(20)21)4-7-14(13)16/h2-8H,9H2,1H3,(H,17,19)
InChIKeyIUHXLAYKZVVRKC-UHFFFAOYSA-N
MW320.35 g/mol
LogP3.39
Rot. Bonds5

About 2-fluoro-N-[(4-methylsulfanylphenyl)methyl]-5-nitrobenzamide

2-fluoro-N-[(4-methylsulfanylphenyl)methyl]-5-nitrobenzamide (PubChem CID 22467430) has the molecular formula C15H13FN2O3S and a molecular weight of 320.35 g/mol. Its IUPAC name is 2-fluoro-N-[(4-methylsulfanylphenyl)methyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-fluoro-N-[(4-methylsulfanylphenyl)methyl]-5-nitrobenzamide
PubChem CID22467430
Molecular FormulaC15H13FN2O3S
Molecular Weight320.35 g/mol
Exact Mass320.06
IUPAC Name2-fluoro-N-[(4-methylsulfanylphenyl)methyl]-5-nitrobenzamide
SMILESCSc1ccc(CNC(=O)c2cc([N+](=O)[O-])ccc2F)cc1
InChIInChI=1S/C15H13FN2O3S/c1-22-12-5-2-10(3-6-12)9-17-15(19)13-8-11(18(20)21)4-7-14(13)16/h2-8H,9H2,1H3,(H,17,19)
InChIKeyIUHXLAYKZVVRKC-UHFFFAOYSA-N
XLogP3.39
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.39
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

2-fluoro-N-methyl-5-nitrobenzamide
CID 43377394
2-fluoro-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide
CID 65107582
2-fluoro-5-nitro-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 61053649
2-fluoro-N-(2-methoxyethyl)-5-nitrobenzamide
CID 43377388
2-amino-N-[(3,4-difluorophenyl)methyl]-4-nitrobenzamide
CID 68813120
2-fluoro-N-(3-hydroxypropyl)-5-nitrobenzamide
CID 43808767
2-amino-N-[(4-chlorophenyl)methyl]-4-nitrobenzamide
CID 67362358
2-fluoro-5-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 22467360
5-methylsulfanyl-2-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 27052978
2,4-dichloro-N-[(4-nitrophenyl)methyl]benzamide
CID 51289387
N-(2-aminobutyl)-2-fluoro-5-nitrobenzamide
CID 63731372
2-fluoro-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzamide
CID 64529688

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(4-methylsulfanylphenyl)methyl]-5-nitrobenzamide?
The IUPAC name of 2-fluoro-N-[(4-methylsulfanylphenyl)methyl]-5-nitrobenzamide (CID 22467430) is 2-fluoro-N-[(4-methylsulfanylphenyl)methyl]-5-nitrobenzamide.
What is the SMILES notation for 2-fluoro-N-[(4-methylsulfanylphenyl)methyl]-5-nitrobenzamide?
The canonical SMILES for 2-fluoro-N-[(4-methylsulfanylphenyl)methyl]-5-nitrobenzamide is CSc1ccc(CNC(=O)c2cc([N+](=O)[O-])ccc2F)cc1.
What is the InChIKey of 2-fluoro-N-[(4-methylsulfanylphenyl)methyl]-5-nitrobenzamide?
The InChIKey is IUHXLAYKZVVRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O3S/c1-22-12-5-2-10(3-6-12)9-17-15(19)13-8-11(18(20)21)4-7-14(13)16/h2-8H,9H2,1H3,(H,17,19).
What are the key properties of 2-fluoro-N-[(4-methylsulfanylphenyl)methyl]-5-nitrobenzamide?
2-fluoro-N-[(4-methylsulfanylphenyl)methyl]-5-nitrobenzamide has a molecular weight of 320.35 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(4-methylsulfanylphenyl)methyl]-5-nitrobenzamide is sourced from PubChem (CID 22467430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).