4-[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide

C20H18F3NO2S — CID 23370457

IUPAC4-[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide
SMILESCC1(C)C=C(c2ccc(C(F)(F)F)cc2)C(c2ccc(S(N)(=O)=O)cc2)=C1
InChIInChI=1S/C20H18F3NO2S/c1-19(2)11-17(13-3-7-15(8-4-13)20(21,22)23)18(12-19)14-5-9-16(10-6-14)27(24,25)26/h3-12H,1-2H3,(H2,24,25,26)
InChIKeyRKKSWTHZQUCNGW-UHFFFAOYSA-N
MW393.43 g/mol
LogP4.86
Rot. Bonds3

About 4-[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide

4-[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide (PubChem CID 23370457) has the molecular formula C20H18F3NO2S and a molecular weight of 393.43 g/mol. Its IUPAC name is 4-[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide
PubChem CID23370457
Molecular FormulaC20H18F3NO2S
Molecular Weight393.43 g/mol
Exact Mass393.10
IUPAC Name4-[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide
SMILESCC1(C)C=C(c2ccc(C(F)(F)F)cc2)C(c2ccc(S(N)(=O)=O)cc2)=C1
InChIInChI=1S/C20H18F3NO2S/c1-19(2)11-17(13-3-7-15(8-4-13)20(21,22)23)18(12-19)14-5-9-16(10-6-14)27(24,25)26/h3-12H,1-2H3,(H2,24,25,26)
InChIKeyRKKSWTHZQUCNGW-UHFFFAOYSA-N
XLogP4.86
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 ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-Phenylbenzene-1-sulfonamide
CID 5017140
2'-(Propan-2-Yl)biphenyl-4-Sulfonamide
CID 112499924
4-(2-Methylphenyl)-Benzenesulfonamide
CID 68833705
4-Pentylbenzenesulfonamide
CID 2053748
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-[4,5-Difluoro-2-(4-methylphenyl)phenyl]benzenesulfonamide
CID 10666170
4-[(4-Methylphenyl)tellanylmethyl]benzenesulfonamide
CID 155547901

Frequently Asked Questions

What is the IUPAC name of 4-[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide?
The IUPAC name of 4-[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide (CID 23370457) is 4-[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide is CC1(C)C=C(c2ccc(C(F)(F)F)cc2)C(c2ccc(S(N)(=O)=O)cc2)=C1.
What is the InChIKey of 4-[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide?
The InChIKey is RKKSWTHZQUCNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO2S/c1-19(2)11-17(13-3-7-15(8-4-13)20(21,22)23)18(12-19)14-5-9-16(10-6-14)27(24,25)26/h3-12H,1-2H3,(H2,24,25,26).
What are the key properties of 4-[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide?
4-[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide has a molecular weight of 393.43 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide is sourced from PubChem (CID 23370457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).