2-fluoro-5-nitro-N-(3-phenylsulfanylpropyl)benzamide

C16H15FN2O3S — CID 23152090

IUPAC2-fluoro-5-nitro-N-(3-phenylsulfanylpropyl)benzamide
SMILESO=C(NCCCSc1ccccc1)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C16H15FN2O3S/c17-15-8-7-12(19(21)22)11-14(15)16(20)18-9-4-10-23-13-5-2-1-3-6-13/h1-3,5-8,11H,4,9-10H2,(H,18,20)
InChIKeyOVTIKEDYYDQFRD-UHFFFAOYSA-N
MW334.37 g/mol
LogP3.65
Rot. Bonds7

About 2-fluoro-5-nitro-N-(3-phenylsulfanylpropyl)benzamide

2-fluoro-5-nitro-N-(3-phenylsulfanylpropyl)benzamide (PubChem CID 23152090) has the molecular formula C16H15FN2O3S and a molecular weight of 334.37 g/mol. Its IUPAC name is 2-fluoro-5-nitro-N-(3-phenylsulfanylpropyl)benzamide.

Molecular Properties

Compound Name2-fluoro-5-nitro-N-(3-phenylsulfanylpropyl)benzamide
PubChem CID23152090
Molecular FormulaC16H15FN2O3S
Molecular Weight334.37 g/mol
Exact Mass334.08
IUPAC Name2-fluoro-5-nitro-N-(3-phenylsulfanylpropyl)benzamide
SMILESO=C(NCCCSc1ccccc1)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C16H15FN2O3S/c17-15-8-7-12(19(21)22)11-14(15)16(20)18-9-4-10-23-13-5-2-1-3-6-13/h1-3,5-8,11H,4,9-10H2,(H,18,20)
InChIKeyOVTIKEDYYDQFRD-UHFFFAOYSA-N
XLogP3.65
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-hydroxypropyl)-5-nitrobenzamide
CID 43808767
5-(diethylsulfamoyl)-2-fluoro-N-(3-phenylsulfanylpropyl)benzamide
CID 38766346
2-fluoro-N-(2-methoxyethyl)-5-nitrobenzamide
CID 43377388
5-methylsulfanyl-2-nitro-N-(3-phenylsulfanylpropyl)benzamide
CID 27828924
2-fluoro-N-(3-hydroxy-3-phenylpropyl)-4-nitrobenzamide
CID 111472014
N-(3-cyclopentylpropyl)-2-fluoro-5-nitrobenzamide
CID 106013508
ethyl 4-[(2-fluoro-5-nitrobenzoyl)amino]butanoate
CID 64576557
2-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-5-nitrobenzamide
CID 115700390
2-fluoro-N-(5-hydroxypentyl)-4-nitrobenzamide
CID 107318410
2-fluoro-N-[3-(4-nitroanilino)propyl]benzamide
CID 5347228
2-amino-N-(3-methylsulfanylpropyl)-5-nitrobenzamide
CID 63961663
2-fluoro-N-[(4-methylsulfanylphenyl)methyl]-5-nitrobenzamide
CID 22467430

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-nitro-N-(3-phenylsulfanylpropyl)benzamide?
The IUPAC name of 2-fluoro-5-nitro-N-(3-phenylsulfanylpropyl)benzamide (CID 23152090) is 2-fluoro-5-nitro-N-(3-phenylsulfanylpropyl)benzamide.
What is the SMILES notation for 2-fluoro-5-nitro-N-(3-phenylsulfanylpropyl)benzamide?
The canonical SMILES for 2-fluoro-5-nitro-N-(3-phenylsulfanylpropyl)benzamide is O=C(NCCCSc1ccccc1)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of 2-fluoro-5-nitro-N-(3-phenylsulfanylpropyl)benzamide?
The InChIKey is OVTIKEDYYDQFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O3S/c17-15-8-7-12(19(21)22)11-14(15)16(20)18-9-4-10-23-13-5-2-1-3-6-13/h1-3,5-8,11H,4,9-10H2,(H,18,20).
What are the key properties of 2-fluoro-5-nitro-N-(3-phenylsulfanylpropyl)benzamide?
2-fluoro-5-nitro-N-(3-phenylsulfanylpropyl)benzamide has a molecular weight of 334.37 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-nitro-N-(3-phenylsulfanylpropyl)benzamide is sourced from PubChem (CID 23152090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).