4-fluoro-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]benzenesulfonamide

C24H22FNO2S — CID 86728085

IUPAC4-fluoro-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]benzenesulfonamide
SMILESO=S(=O)(NCCC=C1c2ccccc2CCc2ccccc21)c1ccc(F)cc1
InChIInChI=1S/C24H22FNO2S/c25-20-13-15-21(16-14-20)29(27,28)26-17-5-10-24-22-8-3-1-6-18(22)11-12-19-7-2-4-9-23(19)24/h1-4,6-10,13-16,26H,5,11-12,17H2
InChIKeyUYBQWVKZAABVSG-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.72
Rot. Bonds5

About 4-fluoro-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]benzenesulfonamide

4-fluoro-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]benzenesulfonamide (PubChem CID 86728085) has the molecular formula C24H22FNO2S and a molecular weight of 407.51 g/mol. Its IUPAC name is 4-fluoro-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]benzenesulfonamide
PubChem CID86728085
Molecular FormulaC24H22FNO2S
Molecular Weight407.51 g/mol
Exact Mass407.14
IUPAC Name4-fluoro-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]benzenesulfonamide
SMILESO=S(=O)(NCCC=C1c2ccccc2CCc2ccccc21)c1ccc(F)cc1
InChIInChI=1S/C24H22FNO2S/c25-20-13-15-21(16-14-20)29(27,28)26-17-5-10-24-22-8-3-1-6-18(22)11-12-19-7-2-4-9-23(19)24/h1-4,6-10,13-16,26H,5,11-12,17H2
InChIKeyUYBQWVKZAABVSG-UHFFFAOYSA-N
XLogP4.72
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]benzenesulfonamide (CID 86728085) is 4-fluoro-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]benzenesulfonamide is O=S(=O)(NCCC=C1c2ccccc2CCc2ccccc21)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]benzenesulfonamide?
The InChIKey is UYBQWVKZAABVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FNO2S/c25-20-13-15-21(16-14-20)29(27,28)26-17-5-10-24-22-8-3-1-6-18(22)11-12-19-7-2-4-9-23(19)24/h1-4,6-10,13-16,26H,5,11-12,17H2.
What are the key properties of 4-fluoro-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]benzenesulfonamide?
4-fluoro-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]benzenesulfonamide has a molecular weight of 407.51 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]benzenesulfonamide is sourced from PubChem (CID 86728085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).