2,3,4,5,6-pentafluoro-N-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl)benzenesulfonamide

C19H16F5NO2S — CID 87773175

IUPAC2,3,4,5,6-pentafluoro-N-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl)benzenesulfonamide
SMILESO=S(=O)(NC1C2CCC1Cc1ccccc1C2)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C19H16F5NO2S/c20-13-14(21)16(23)19(17(24)15(13)22)28(26,27)25-18-11-5-6-12(18)8-10-4-2-1-3-9(10)7-11/h1-4,11-12,18,25H,5-8H2
InChIKeyQVBNLGAVRMXSSX-UHFFFAOYSA-N
MW417.40 g/mol
LogP3.85
Rot. Bonds3

About 2,3,4,5,6-pentafluoro-N-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl)benzenesulfonamide

2,3,4,5,6-pentafluoro-N-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl)benzenesulfonamide (PubChem CID 87773175) has the molecular formula C19H16F5NO2S and a molecular weight of 417.40 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl)benzenesulfonamide.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro-N-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl)benzenesulfonamide
PubChem CID87773175
Molecular FormulaC19H16F5NO2S
Molecular Weight417.40 g/mol
Exact Mass417.08
IUPAC Name2,3,4,5,6-pentafluoro-N-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl)benzenesulfonamide
SMILESO=S(=O)(NC1C2CCC1Cc1ccccc1C2)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C19H16F5NO2S/c20-13-14(21)16(23)19(17(24)15(13)22)28(26,27)25-18-11-5-6-12(18)8-10-4-2-1-3-9(10)7-11/h1-4,11-12,18,25H,5-8H2
InChIKeyQVBNLGAVRMXSSX-UHFFFAOYSA-N
XLogP3.85
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.40
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluoro-N-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl)benzenesulfonamide?
The IUPAC name of 2,3,4,5,6-pentafluoro-N-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl)benzenesulfonamide (CID 87773175) is 2,3,4,5,6-pentafluoro-N-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl)benzenesulfonamide.
What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl)benzenesulfonamide?
The canonical SMILES for 2,3,4,5,6-pentafluoro-N-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl)benzenesulfonamide is O=S(=O)(NC1C2CCC1Cc1ccccc1C2)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2,3,4,5,6-pentafluoro-N-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl)benzenesulfonamide?
The InChIKey is QVBNLGAVRMXSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F5NO2S/c20-13-14(21)16(23)19(17(24)15(13)22)28(26,27)25-18-11-5-6-12(18)8-10-4-2-1-3-9(10)7-11/h1-4,11-12,18,25H,5-8H2.
What are the key properties of 2,3,4,5,6-pentafluoro-N-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl)benzenesulfonamide?
2,3,4,5,6-pentafluoro-N-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl)benzenesulfonamide has a molecular weight of 417.40 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluoro-N-(13-tricyclo[8.2.1.03,8]trideca-3,5,7-trienyl)benzenesulfonamide is sourced from PubChem (CID 87773175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).