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

C20H18F3NO2S — CID 10500778

IUPAC4-[5-[4-(trifluoromethyl)phenyl]spiro[2.4]hept-5-en-6-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C2=C(c3ccc(C(F)(F)F)cc3)CC3(CC3)C2)cc1
InChIInChI=1S/C20H18F3NO2S/c21-20(22,23)15-5-1-13(2-6-15)17-11-19(9-10-19)12-18(17)14-3-7-16(8-4-14)27(24,25)26/h1-8H,9-12H2,(H2,24,25,26)
InChIKeyRWNBBYLXHVHOBL-UHFFFAOYSA-N
MW393.43 g/mol
LogP4.84
Rot. Bonds3

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

4-[5-[4-(trifluoromethyl)phenyl]spiro[2.4]hept-5-en-6-yl]benzenesulfonamide (PubChem CID 10500778) has the molecular formula C20H18F3NO2S and a molecular weight of 393.43 g/mol. Its IUPAC name is 4-[5-[4-(trifluoromethyl)phenyl]spiro[2.4]hept-5-en-6-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-[4-(trifluoromethyl)phenyl]spiro[2.4]hept-5-en-6-yl]benzenesulfonamide
PubChem CID10500778
Molecular FormulaC20H18F3NO2S
Molecular Weight393.43 g/mol
Exact Mass393.10
IUPAC Name4-[5-[4-(trifluoromethyl)phenyl]spiro[2.4]hept-5-en-6-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C2=C(c3ccc(C(F)(F)F)cc3)CC3(CC3)C2)cc1
InChIInChI=1S/C20H18F3NO2S/c21-20(22,23)15-5-1-13(2-6-15)17-11-19(9-10-19)12-18(17)14-3-7-16(8-4-14)27(24,25)26/h1-8H,9-12H2,(H2,24,25,26)
InChIKeyRWNBBYLXHVHOBL-UHFFFAOYSA-N
XLogP4.84
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[5-[4-(trifluoromethyl)phenyl]spiro[2.4]hept-5-en-6-yl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(trifluoromethyl)phenyl]spiro[2.4]hept-5-en-6-yl]benzenesulfonamide?
The IUPAC name of 4-[5-[4-(trifluoromethyl)phenyl]spiro[2.4]hept-5-en-6-yl]benzenesulfonamide (CID 10500778) is 4-[5-[4-(trifluoromethyl)phenyl]spiro[2.4]hept-5-en-6-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-[4-(trifluoromethyl)phenyl]spiro[2.4]hept-5-en-6-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-[4-(trifluoromethyl)phenyl]spiro[2.4]hept-5-en-6-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(C2=C(c3ccc(C(F)(F)F)cc3)CC3(CC3)C2)cc1.
What is the InChIKey of 4-[5-[4-(trifluoromethyl)phenyl]spiro[2.4]hept-5-en-6-yl]benzenesulfonamide?
The InChIKey is RWNBBYLXHVHOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO2S/c21-20(22,23)15-5-1-13(2-6-15)17-11-19(9-10-19)12-18(17)14-3-7-16(8-4-14)27(24,25)26/h1-8H,9-12H2,(H2,24,25,26).
What are the key properties of 4-[5-[4-(trifluoromethyl)phenyl]spiro[2.4]hept-5-en-6-yl]benzenesulfonamide?
4-[5-[4-(trifluoromethyl)phenyl]spiro[2.4]hept-5-en-6-yl]benzenesulfonamide has a molecular weight of 393.43 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(trifluoromethyl)phenyl]spiro[2.4]hept-5-en-6-yl]benzenesulfonamide is sourced from PubChem (CID 10500778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).