4-[7-[6-(trifluoromethyl)-3-pyridinyl]spiro[3.4]oct-6-en-6-yl]benzenesulfonamide

C20H19F3N2O2S — CID 18933691

IUPAC4-[7-[6-(trifluoromethyl)-3-pyridinyl]spiro[3.4]oct-6-en-6-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C2=C(c3ccc(C(F)(F)F)nc3)CC3(CCC3)C2)cc1
InChIInChI=1S/C20H19F3N2O2S/c21-20(22,23)18-7-4-14(12-25-18)17-11-19(8-1-9-19)10-16(17)13-2-5-15(6-3-13)28(24,26)27/h2-7,12H,1,8-11H2,(H2,24,26,27)
InChIKeyPYQFIFNAGPKXBL-UHFFFAOYSA-N
MW408.45 g/mol
LogP4.62
Rot. Bonds3

About 4-[7-[6-(trifluoromethyl)-3-pyridinyl]spiro[3.4]oct-6-en-6-yl]benzenesulfonamide

4-[7-[6-(trifluoromethyl)-3-pyridinyl]spiro[3.4]oct-6-en-6-yl]benzenesulfonamide (PubChem CID 18933691) has the molecular formula C20H19F3N2O2S and a molecular weight of 408.45 g/mol. Its IUPAC name is 4-[7-[6-(trifluoromethyl)-3-pyridinyl]spiro[3.4]oct-6-en-6-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[7-[6-(trifluoromethyl)-3-pyridinyl]spiro[3.4]oct-6-en-6-yl]benzenesulfonamide
PubChem CID18933691
Molecular FormulaC20H19F3N2O2S
Molecular Weight408.45 g/mol
Exact Mass408.11
IUPAC Name4-[7-[6-(trifluoromethyl)-3-pyridinyl]spiro[3.4]oct-6-en-6-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C2=C(c3ccc(C(F)(F)F)nc3)CC3(CCC3)C2)cc1
InChIInChI=1S/C20H19F3N2O2S/c21-20(22,23)18-7-4-14(12-25-18)17-11-19(8-1-9-19)10-16(17)13-2-5-15(6-3-13)28(24,26)27/h2-7,12H,1,8-11H2,(H2,24,26,27)
InChIKeyPYQFIFNAGPKXBL-UHFFFAOYSA-N
XLogP4.62
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[6-(trifluoromethyl)-3-pyridinyl]spiro[3.4]oct-6-en-6-yl]benzenesulfonamide?
The IUPAC name of 4-[7-[6-(trifluoromethyl)-3-pyridinyl]spiro[3.4]oct-6-en-6-yl]benzenesulfonamide (CID 18933691) is 4-[7-[6-(trifluoromethyl)-3-pyridinyl]spiro[3.4]oct-6-en-6-yl]benzenesulfonamide.
What is the SMILES notation for 4-[7-[6-(trifluoromethyl)-3-pyridinyl]spiro[3.4]oct-6-en-6-yl]benzenesulfonamide?
The canonical SMILES for 4-[7-[6-(trifluoromethyl)-3-pyridinyl]spiro[3.4]oct-6-en-6-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(C2=C(c3ccc(C(F)(F)F)nc3)CC3(CCC3)C2)cc1.
What is the InChIKey of 4-[7-[6-(trifluoromethyl)-3-pyridinyl]spiro[3.4]oct-6-en-6-yl]benzenesulfonamide?
The InChIKey is PYQFIFNAGPKXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O2S/c21-20(22,23)18-7-4-14(12-25-18)17-11-19(8-1-9-19)10-16(17)13-2-5-15(6-3-13)28(24,26)27/h2-7,12H,1,8-11H2,(H2,24,26,27).
What are the key properties of 4-[7-[6-(trifluoromethyl)-3-pyridinyl]spiro[3.4]oct-6-en-6-yl]benzenesulfonamide?
4-[7-[6-(trifluoromethyl)-3-pyridinyl]spiro[3.4]oct-6-en-6-yl]benzenesulfonamide has a molecular weight of 408.45 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[6-(trifluoromethyl)-3-pyridinyl]spiro[3.4]oct-6-en-6-yl]benzenesulfonamide is sourced from PubChem (CID 18933691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).