5-fluoro-N-(3-methylsulfanylpropyl)-2-nitrobenzamide

C11H13FN2O3S — CID 63964737

IUPAC5-fluoro-N-(3-methylsulfanylpropyl)-2-nitrobenzamide
SMILESCSCCCNC(=O)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13FN2O3S/c1-18-6-2-5-13-11(15)9-7-8(12)3-4-10(9)14(16)17/h3-4,7H,2,5-6H2,1H3,(H,13,15)
InChIKeyNHHHEADRZFQTRJ-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.22
Rot. Bonds6

About 5-fluoro-N-(3-methylsulfanylpropyl)-2-nitrobenzamide

5-fluoro-N-(3-methylsulfanylpropyl)-2-nitrobenzamide (PubChem CID 63964737) has the molecular formula C11H13FN2O3S and a molecular weight of 272.30 g/mol. Its IUPAC name is 5-fluoro-N-(3-methylsulfanylpropyl)-2-nitrobenzamide.

Molecular Properties

Compound Name5-fluoro-N-(3-methylsulfanylpropyl)-2-nitrobenzamide
PubChem CID63964737
Molecular FormulaC11H13FN2O3S
Molecular Weight272.30 g/mol
Exact Mass272.06
IUPAC Name5-fluoro-N-(3-methylsulfanylpropyl)-2-nitrobenzamide
SMILESCSCCCNC(=O)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13FN2O3S/c1-18-6-2-5-13-11(15)9-7-8(12)3-4-10(9)14(16)17/h3-4,7H,2,5-6H2,1H3,(H,13,15)
InChIKeyNHHHEADRZFQTRJ-UHFFFAOYSA-N
XLogP2.22
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.22
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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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-(3-methylsulfanylpropyl)-2-nitrobenzamide?
The IUPAC name of 5-fluoro-N-(3-methylsulfanylpropyl)-2-nitrobenzamide (CID 63964737) is 5-fluoro-N-(3-methylsulfanylpropyl)-2-nitrobenzamide.
What is the SMILES notation for 5-fluoro-N-(3-methylsulfanylpropyl)-2-nitrobenzamide?
The canonical SMILES for 5-fluoro-N-(3-methylsulfanylpropyl)-2-nitrobenzamide is CSCCCNC(=O)c1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of 5-fluoro-N-(3-methylsulfanylpropyl)-2-nitrobenzamide?
The InChIKey is NHHHEADRZFQTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O3S/c1-18-6-2-5-13-11(15)9-7-8(12)3-4-10(9)14(16)17/h3-4,7H,2,5-6H2,1H3,(H,13,15).
What are the key properties of 5-fluoro-N-(3-methylsulfanylpropyl)-2-nitrobenzamide?
5-fluoro-N-(3-methylsulfanylpropyl)-2-nitrobenzamide has a molecular weight of 272.30 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-(3-methylsulfanylpropyl)-2-nitrobenzamide is sourced from PubChem (CID 63964737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).