4-[5-[4-(trifluoromethoxy)phenyl]spiro[2.4]hept-5-en-6-yl]benzenesulfonamide

C20H18F3NO3S — CID 10645180

IUPAC4-[5-[4-(trifluoromethoxy)phenyl]spiro[2.4]hept-5-en-6-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C2=C(c3ccc(OC(F)(F)F)cc3)CC3(CC3)C2)cc1
InChIInChI=1S/C20H18F3NO3S/c21-20(22,23)27-15-5-1-13(2-6-15)17-11-19(9-10-19)12-18(17)14-3-7-16(8-4-14)28(24,25)26/h1-8H,9-12H2,(H2,24,25,26)
InChIKeyJFTYUKJRCTXQSJ-UHFFFAOYSA-N
MW409.43 g/mol
LogP4.72
Rot. Bonds4

About 4-[5-[4-(trifluoromethoxy)phenyl]spiro[2.4]hept-5-en-6-yl]benzenesulfonamide

4-[5-[4-(trifluoromethoxy)phenyl]spiro[2.4]hept-5-en-6-yl]benzenesulfonamide (PubChem CID 10645180) has the molecular formula C20H18F3NO3S and a molecular weight of 409.43 g/mol. Its IUPAC name is 4-[5-[4-(trifluoromethoxy)phenyl]spiro[2.4]hept-5-en-6-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-[4-(trifluoromethoxy)phenyl]spiro[2.4]hept-5-en-6-yl]benzenesulfonamide
PubChem CID10645180
Molecular FormulaC20H18F3NO3S
Molecular Weight409.43 g/mol
Exact Mass409.10
IUPAC Name4-[5-[4-(trifluoromethoxy)phenyl]spiro[2.4]hept-5-en-6-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C2=C(c3ccc(OC(F)(F)F)cc3)CC3(CC3)C2)cc1
InChIInChI=1S/C20H18F3NO3S/c21-20(22,23)27-15-5-1-13(2-6-15)17-11-19(9-10-19)12-18(17)14-3-7-16(8-4-14)28(24,25)26/h1-8H,9-12H2,(H2,24,25,26)
InChIKeyJFTYUKJRCTXQSJ-UHFFFAOYSA-N
XLogP4.72
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(trifluoromethoxy)phenyl]spiro[2.4]hept-5-en-6-yl]benzenesulfonamide?
The IUPAC name of 4-[5-[4-(trifluoromethoxy)phenyl]spiro[2.4]hept-5-en-6-yl]benzenesulfonamide (CID 10645180) is 4-[5-[4-(trifluoromethoxy)phenyl]spiro[2.4]hept-5-en-6-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-[4-(trifluoromethoxy)phenyl]spiro[2.4]hept-5-en-6-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-[4-(trifluoromethoxy)phenyl]spiro[2.4]hept-5-en-6-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(C2=C(c3ccc(OC(F)(F)F)cc3)CC3(CC3)C2)cc1.
What is the InChIKey of 4-[5-[4-(trifluoromethoxy)phenyl]spiro[2.4]hept-5-en-6-yl]benzenesulfonamide?
The InChIKey is JFTYUKJRCTXQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO3S/c21-20(22,23)27-15-5-1-13(2-6-15)17-11-19(9-10-19)12-18(17)14-3-7-16(8-4-14)28(24,25)26/h1-8H,9-12H2,(H2,24,25,26).
What are the key properties of 4-[5-[4-(trifluoromethoxy)phenyl]spiro[2.4]hept-5-en-6-yl]benzenesulfonamide?
4-[5-[4-(trifluoromethoxy)phenyl]spiro[2.4]hept-5-en-6-yl]benzenesulfonamide has a molecular weight of 409.43 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(trifluoromethoxy)phenyl]spiro[2.4]hept-5-en-6-yl]benzenesulfonamide is sourced from PubChem (CID 10645180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).