4-[2-[4-(trifluoromethyl)phenyl]spiro[4.4]non-2-en-3-yl]benzenesulfonamide

C22H22F3NO2S — CID 18933725

IUPAC4-[2-[4-(trifluoromethyl)phenyl]spiro[4.4]non-2-en-3-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C2=C(c3ccc(C(F)(F)F)cc3)CC3(CCCC3)C2)cc1
InChIInChI=1S/C22H22F3NO2S/c23-22(24,25)17-7-3-15(4-8-17)19-13-21(11-1-2-12-21)14-20(19)16-5-9-18(10-6-16)29(26,27)28/h3-10H,1-2,11-14H2,(H2,26,27,28)
InChIKeyDNGPOZCTCWJEMG-UHFFFAOYSA-N
MW421.48 g/mol
LogP5.62
Rot. Bonds3

About 4-[2-[4-(trifluoromethyl)phenyl]spiro[4.4]non-2-en-3-yl]benzenesulfonamide

4-[2-[4-(trifluoromethyl)phenyl]spiro[4.4]non-2-en-3-yl]benzenesulfonamide (PubChem CID 18933725) has the molecular formula C22H22F3NO2S and a molecular weight of 421.48 g/mol. Its IUPAC name is 4-[2-[4-(trifluoromethyl)phenyl]spiro[4.4]non-2-en-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[4-(trifluoromethyl)phenyl]spiro[4.4]non-2-en-3-yl]benzenesulfonamide
PubChem CID18933725
Molecular FormulaC22H22F3NO2S
Molecular Weight421.48 g/mol
Exact Mass421.13
IUPAC Name4-[2-[4-(trifluoromethyl)phenyl]spiro[4.4]non-2-en-3-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C2=C(c3ccc(C(F)(F)F)cc3)CC3(CCCC3)C2)cc1
InChIInChI=1S/C22H22F3NO2S/c23-22(24,25)17-7-3-15(4-8-17)19-13-21(11-1-2-12-21)14-20(19)16-5-9-18(10-6-16)29(26,27)28/h3-10H,1-2,11-14H2,(H2,26,27,28)
InChIKeyDNGPOZCTCWJEMG-UHFFFAOYSA-N
XLogP5.62
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.48
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[2-[4-(trifluoromethyl)phenyl]spiro[4.4]non-2-en-3-yl]benzenesulfonamide?
The IUPAC name of 4-[2-[4-(trifluoromethyl)phenyl]spiro[4.4]non-2-en-3-yl]benzenesulfonamide (CID 18933725) is 4-[2-[4-(trifluoromethyl)phenyl]spiro[4.4]non-2-en-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[4-(trifluoromethyl)phenyl]spiro[4.4]non-2-en-3-yl]benzenesulfonamide?
The canonical SMILES for 4-[2-[4-(trifluoromethyl)phenyl]spiro[4.4]non-2-en-3-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(C2=C(c3ccc(C(F)(F)F)cc3)CC3(CCCC3)C2)cc1.
What is the InChIKey of 4-[2-[4-(trifluoromethyl)phenyl]spiro[4.4]non-2-en-3-yl]benzenesulfonamide?
The InChIKey is DNGPOZCTCWJEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO2S/c23-22(24,25)17-7-3-15(4-8-17)19-13-21(11-1-2-12-21)14-20(19)16-5-9-18(10-6-16)29(26,27)28/h3-10H,1-2,11-14H2,(H2,26,27,28).
What are the key properties of 4-[2-[4-(trifluoromethyl)phenyl]spiro[4.4]non-2-en-3-yl]benzenesulfonamide?
4-[2-[4-(trifluoromethyl)phenyl]spiro[4.4]non-2-en-3-yl]benzenesulfonamide has a molecular weight of 421.48 g/mol, XLogP of 5.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(trifluoromethyl)phenyl]spiro[4.4]non-2-en-3-yl]benzenesulfonamide is sourced from PubChem (CID 18933725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).