4-[6-[6-(trifluoromethyl)-3-pyridinyl]spiro[2.4]hept-5-en-5-yl]benzenesulfonamide

C19H17F3N2O2S — CID 18933800

IUPAC4-[6-[6-(trifluoromethyl)-3-pyridinyl]spiro[2.4]hept-5-en-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C2=C(c3ccc(C(F)(F)F)nc3)CC3(CC3)C2)cc1
InChIInChI=1S/C19H17F3N2O2S/c20-19(21,22)17-6-3-13(11-24-17)16-10-18(7-8-18)9-15(16)12-1-4-14(5-2-12)27(23,25)26/h1-6,11H,7-10H2,(H2,23,25,26)
InChIKeyMWNZNDAMHLMTTI-UHFFFAOYSA-N
MW394.42 g/mol
LogP4.23
Rot. Bonds3

About 4-[6-[6-(trifluoromethyl)-3-pyridinyl]spiro[2.4]hept-5-en-5-yl]benzenesulfonamide

4-[6-[6-(trifluoromethyl)-3-pyridinyl]spiro[2.4]hept-5-en-5-yl]benzenesulfonamide (PubChem CID 18933800) has the molecular formula C19H17F3N2O2S and a molecular weight of 394.42 g/mol. Its IUPAC name is 4-[6-[6-(trifluoromethyl)-3-pyridinyl]spiro[2.4]hept-5-en-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[6-[6-(trifluoromethyl)-3-pyridinyl]spiro[2.4]hept-5-en-5-yl]benzenesulfonamide
PubChem CID18933800
Molecular FormulaC19H17F3N2O2S
Molecular Weight394.42 g/mol
Exact Mass394.10
IUPAC Name4-[6-[6-(trifluoromethyl)-3-pyridinyl]spiro[2.4]hept-5-en-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C2=C(c3ccc(C(F)(F)F)nc3)CC3(CC3)C2)cc1
InChIInChI=1S/C19H17F3N2O2S/c20-19(21,22)17-6-3-13(11-24-17)16-10-18(7-8-18)9-15(16)12-1-4-14(5-2-12)27(23,25)26/h1-6,11H,7-10H2,(H2,23,25,26)
InChIKeyMWNZNDAMHLMTTI-UHFFFAOYSA-N
XLogP4.23
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[6-(trifluoromethyl)-3-pyridinyl]spiro[2.4]hept-5-en-5-yl]benzenesulfonamide?
The IUPAC name of 4-[6-[6-(trifluoromethyl)-3-pyridinyl]spiro[2.4]hept-5-en-5-yl]benzenesulfonamide (CID 18933800) is 4-[6-[6-(trifluoromethyl)-3-pyridinyl]spiro[2.4]hept-5-en-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[6-[6-(trifluoromethyl)-3-pyridinyl]spiro[2.4]hept-5-en-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[6-[6-(trifluoromethyl)-3-pyridinyl]spiro[2.4]hept-5-en-5-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(C2=C(c3ccc(C(F)(F)F)nc3)CC3(CC3)C2)cc1.
What is the InChIKey of 4-[6-[6-(trifluoromethyl)-3-pyridinyl]spiro[2.4]hept-5-en-5-yl]benzenesulfonamide?
The InChIKey is MWNZNDAMHLMTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O2S/c20-19(21,22)17-6-3-13(11-24-17)16-10-18(7-8-18)9-15(16)12-1-4-14(5-2-12)27(23,25)26/h1-6,11H,7-10H2,(H2,23,25,26).
What are the key properties of 4-[6-[6-(trifluoromethyl)-3-pyridinyl]spiro[2.4]hept-5-en-5-yl]benzenesulfonamide?
4-[6-[6-(trifluoromethyl)-3-pyridinyl]spiro[2.4]hept-5-en-5-yl]benzenesulfonamide has a molecular weight of 394.42 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[6-(trifluoromethyl)-3-pyridinyl]spiro[2.4]hept-5-en-5-yl]benzenesulfonamide is sourced from PubChem (CID 18933800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).