4-[2-[4-(trifluoromethyl)phenyl]spiro[4.4]nona-1,3-dien-3-yl]benzenesulfonamide

C22H20F3NO2S — CID 22907540

IUPAC4-[2-[4-(trifluoromethyl)phenyl]spiro[4.4]nona-1,3-dien-3-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C2=CC3(C=C2c2ccc(C(F)(F)F)cc2)CCCC3)cc1
InChIInChI=1S/C22H20F3NO2S/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/h3-10,13-14H,1-2,11-12H2,(H2,26,27,28)
InChIKeyXPOSINJPGIXFHX-UHFFFAOYSA-N
MW419.47 g/mol
LogP5.39
Rot. Bonds3

About 4-[2-[4-(trifluoromethyl)phenyl]spiro[4.4]nona-1,3-dien-3-yl]benzenesulfonamide

4-[2-[4-(trifluoromethyl)phenyl]spiro[4.4]nona-1,3-dien-3-yl]benzenesulfonamide (PubChem CID 22907540) has the molecular formula C22H20F3NO2S and a molecular weight of 419.47 g/mol. Its IUPAC name is 4-[2-[4-(trifluoromethyl)phenyl]spiro[4.4]nona-1,3-dien-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[4-(trifluoromethyl)phenyl]spiro[4.4]nona-1,3-dien-3-yl]benzenesulfonamide
PubChem CID22907540
Molecular FormulaC22H20F3NO2S
Molecular Weight419.47 g/mol
Exact Mass419.12
IUPAC Name4-[2-[4-(trifluoromethyl)phenyl]spiro[4.4]nona-1,3-dien-3-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C2=CC3(C=C2c2ccc(C(F)(F)F)cc2)CCCC3)cc1
InChIInChI=1S/C22H20F3NO2S/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/h3-10,13-14H,1-2,11-12H2,(H2,26,27,28)
InChIKeyXPOSINJPGIXFHX-UHFFFAOYSA-N
XLogP5.39
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.47
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4'-(Trifluoromethyl)biphenyl-4-sulfonamide
CID 23625979
3'-Fluoro-4'-(trifluoromethyl)biphenyl-4-sulfonamide
CID 44590437
4-[6-[4-(Trifluoromethyl)phenyl]spiro[2.4]hept-5-en-5-yl]benzenesulfonamide
CID 10500778
4-[2-(4-Fluorophenyl)cyclopenten-1-yl]benzenesulfonamide
CID 9836619
1-[2-(4-Methylsulfonylphenyl)-1-cyclopentenyl]-4-trifluoromethylbenzene
CID 9947309
4-[2-(3-Fluoro-4-(trifluoromethyl)phenyl)-1-cyclopentenyl]benzenesulfonamide
CID 10596233
4-[6-(4-Fluorophenyl)spiro[2.4]hept-5-en-5-yl]benzenesulfonamide
CID 9928047
4-[6-(3,4-Difluoro-phenyl)-spiro[2.4]hept-5-en-5-yl]-benzenesulfonamide
CID 10522592
4-[2-(4-(Trifluoromethyl)phenyl)-1-cyclopentenyl]benzenesulfonamide
CID 10522977
4-[2-(3,4-Difluoro-phenyl)-cyclopent-1-enyl]-benzenesulfonamide
CID 10616776
5-(4-Methanesulfonyl-phenyl)-6-(4-trifluoromethyl-phenyl)-spiro[2.4]hept-5-ene
CID 10620528
4-(4-Benzylphenyl)benzenesulfonamide
CID 122194777

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(trifluoromethyl)phenyl]spiro[4.4]nona-1,3-dien-3-yl]benzenesulfonamide?
The IUPAC name of 4-[2-[4-(trifluoromethyl)phenyl]spiro[4.4]nona-1,3-dien-3-yl]benzenesulfonamide (CID 22907540) is 4-[2-[4-(trifluoromethyl)phenyl]spiro[4.4]nona-1,3-dien-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[4-(trifluoromethyl)phenyl]spiro[4.4]nona-1,3-dien-3-yl]benzenesulfonamide?
The canonical SMILES for 4-[2-[4-(trifluoromethyl)phenyl]spiro[4.4]nona-1,3-dien-3-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(C2=CC3(C=C2c2ccc(C(F)(F)F)cc2)CCCC3)cc1.
What is the InChIKey of 4-[2-[4-(trifluoromethyl)phenyl]spiro[4.4]nona-1,3-dien-3-yl]benzenesulfonamide?
The InChIKey is XPOSINJPGIXFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO2S/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/h3-10,13-14H,1-2,11-12H2,(H2,26,27,28).
What are the key properties of 4-[2-[4-(trifluoromethyl)phenyl]spiro[4.4]nona-1,3-dien-3-yl]benzenesulfonamide?
4-[2-[4-(trifluoromethyl)phenyl]spiro[4.4]nona-1,3-dien-3-yl]benzenesulfonamide has a molecular weight of 419.47 g/mol, XLogP of 5.39, 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]nona-1,3-dien-3-yl]benzenesulfonamide is sourced from PubChem (CID 22907540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).