N-[3-(4-fluorophenyl)sulfanylpropyl]-4-hydroxy-2-nitrobenzamide

C16H15FN2O4S — CID 86815377

IUPACN-[3-(4-fluorophenyl)sulfanylpropyl]-4-hydroxy-2-nitrobenzamide
SMILESO=C(NCCCSc1ccc(F)cc1)c1ccc(O)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15FN2O4S/c17-11-2-5-13(6-3-11)24-9-1-8-18-16(21)14-7-4-12(20)10-15(14)19(22)23/h2-7,10,20H,1,8-9H2,(H,18,21)
InChIKeyPDKYRTYFQWSDBW-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.35
Rot. Bonds7

About N-[3-(4-fluorophenyl)sulfanylpropyl]-4-hydroxy-2-nitrobenzamide

N-[3-(4-fluorophenyl)sulfanylpropyl]-4-hydroxy-2-nitrobenzamide (PubChem CID 86815377) has the molecular formula C16H15FN2O4S and a molecular weight of 350.37 g/mol. Its IUPAC name is N-[3-(4-fluorophenyl)sulfanylpropyl]-4-hydroxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(4-fluorophenyl)sulfanylpropyl]-4-hydroxy-2-nitrobenzamide
PubChem CID86815377
Molecular FormulaC16H15FN2O4S
Molecular Weight350.37 g/mol
Exact Mass350.07
IUPAC NameN-[3-(4-fluorophenyl)sulfanylpropyl]-4-hydroxy-2-nitrobenzamide
SMILESO=C(NCCCSc1ccc(F)cc1)c1ccc(O)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15FN2O4S/c17-11-2-5-13(6-3-11)24-9-1-8-18-16(21)14-7-4-12(20)10-15(14)19(22)23/h2-7,10,20H,1,8-9H2,(H,18,21)
InChIKeyPDKYRTYFQWSDBW-UHFFFAOYSA-N
XLogP3.35
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze N-[3-(4-fluorophenyl)sulfanylpropyl]-4-hydroxy-2-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-fluorophenyl)sulfanylpropyl]-4-hydroxy-2-nitrobenzamide?
The IUPAC name of N-[3-(4-fluorophenyl)sulfanylpropyl]-4-hydroxy-2-nitrobenzamide (CID 86815377) is N-[3-(4-fluorophenyl)sulfanylpropyl]-4-hydroxy-2-nitrobenzamide.
What is the SMILES notation for N-[3-(4-fluorophenyl)sulfanylpropyl]-4-hydroxy-2-nitrobenzamide?
The canonical SMILES for N-[3-(4-fluorophenyl)sulfanylpropyl]-4-hydroxy-2-nitrobenzamide is O=C(NCCCSc1ccc(F)cc1)c1ccc(O)cc1[N+](=O)[O-].
What is the InChIKey of N-[3-(4-fluorophenyl)sulfanylpropyl]-4-hydroxy-2-nitrobenzamide?
The InChIKey is PDKYRTYFQWSDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O4S/c17-11-2-5-13(6-3-11)24-9-1-8-18-16(21)14-7-4-12(20)10-15(14)19(22)23/h2-7,10,20H,1,8-9H2,(H,18,21).
What are the key properties of N-[3-(4-fluorophenyl)sulfanylpropyl]-4-hydroxy-2-nitrobenzamide?
N-[3-(4-fluorophenyl)sulfanylpropyl]-4-hydroxy-2-nitrobenzamide has a molecular weight of 350.37 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-fluorophenyl)sulfanylpropyl]-4-hydroxy-2-nitrobenzamide is sourced from PubChem (CID 86815377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).