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

C22H20F3NO2S — CID 54027487

IUPAC4-[2-[4-(trifluoromethyl)phenyl]spiro[4.4]nona-1,3-dien-4-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C2=CC(c3ccc(C(F)(F)F)cc3)=CC23CCCC3)cc1
InChIInChI=1S/C22H20F3NO2S/c23-22(24,25)18-7-3-15(4-8-18)17-13-20(21(14-17)11-1-2-12-21)16-5-9-19(10-6-16)29(26,27)28/h3-10,13-14H,1-2,11-12H2,(H2,26,27,28)
InChIKeyLDFUQPNZZAILJA-UHFFFAOYSA-N
MW419.47 g/mol
LogP5.39
Rot. Bonds3

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

4-[2-[4-(trifluoromethyl)phenyl]spiro[4.4]nona-1,3-dien-4-yl]benzenesulfonamide (PubChem CID 54027487) 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-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[4-(trifluoromethyl)phenyl]spiro[4.4]nona-1,3-dien-4-yl]benzenesulfonamide
PubChem CID54027487
Molecular FormulaC22H20F3NO2S
Molecular Weight419.47 g/mol
Exact Mass419.12
IUPAC Name4-[2-[4-(trifluoromethyl)phenyl]spiro[4.4]nona-1,3-dien-4-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C2=CC(c3ccc(C(F)(F)F)cc3)=CC23CCCC3)cc1
InChIInChI=1S/C22H20F3NO2S/c23-22(24,25)18-7-3-15(4-8-18)17-13-20(21(14-17)11-1-2-12-21)16-5-9-19(10-6-16)29(26,27)28/h3-10,13-14H,1-2,11-12H2,(H2,26,27,28)
InChIKeyLDFUQPNZZAILJA-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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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(trifluoromethyl)phenyl]spiro[4.4]nona-1,3-dien-4-yl]benzenesulfonamide?
The IUPAC name of 4-[2-[4-(trifluoromethyl)phenyl]spiro[4.4]nona-1,3-dien-4-yl]benzenesulfonamide (CID 54027487) is 4-[2-[4-(trifluoromethyl)phenyl]spiro[4.4]nona-1,3-dien-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[4-(trifluoromethyl)phenyl]spiro[4.4]nona-1,3-dien-4-yl]benzenesulfonamide?
The canonical SMILES for 4-[2-[4-(trifluoromethyl)phenyl]spiro[4.4]nona-1,3-dien-4-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(C2=CC(c3ccc(C(F)(F)F)cc3)=CC23CCCC3)cc1.
What is the InChIKey of 4-[2-[4-(trifluoromethyl)phenyl]spiro[4.4]nona-1,3-dien-4-yl]benzenesulfonamide?
The InChIKey is LDFUQPNZZAILJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO2S/c23-22(24,25)18-7-3-15(4-8-18)17-13-20(21(14-17)11-1-2-12-21)16-5-9-19(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-4-yl]benzenesulfonamide?
4-[2-[4-(trifluoromethyl)phenyl]spiro[4.4]nona-1,3-dien-4-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-4-yl]benzenesulfonamide is sourced from PubChem (CID 54027487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).