1'-(4-methylphenyl)sulfonyl-4'-[3-(trifluoromethyl)benzoyl]spiro[fluorene-9,3'-pyrrolidine]-2'-one

C31H22F3NO4S — CID 135033718

IUPAC1'-(4-methylphenyl)sulfonyl-4'-[3-(trifluoromethyl)benzoyl]spiro[fluorene-9,3'-pyrrolidine]-2'-one
SMILESCc1ccc(S(=O)(=O)N2CC(C(=O)c3cccc(C(F)(F)F)c3)C3(C2=O)c2ccccc2-c2ccccc23)cc1
InChIInChI=1S/C31H22F3NO4S/c1-19-13-15-22(16-14-19)40(38,39)35-18-27(28(36)20-7-6-8-21(17-20)31(32,33)34)30(29(35)37)25-11-4-2-9-23(25)24-10-3-5-12-26(24)30/h2-17,27H,18H2,1H3
InChIKeyFKNGKAGDAMRKKC-UHFFFAOYSA-N
MW561.58 g/mol
LogP6.01
Rot. Bonds4

About 1'-(4-methylphenyl)sulfonyl-4'-[3-(trifluoromethyl)benzoyl]spiro[fluorene-9,3'-pyrrolidine]-2'-one

1'-(4-methylphenyl)sulfonyl-4'-[3-(trifluoromethyl)benzoyl]spiro[fluorene-9,3'-pyrrolidine]-2'-one (PubChem CID 135033718) has the molecular formula C31H22F3NO4S and a molecular weight of 561.58 g/mol. Its IUPAC name is 1'-(4-methylphenyl)sulfonyl-4'-[3-(trifluoromethyl)benzoyl]spiro[fluorene-9,3'-pyrrolidine]-2'-one.

Molecular Properties

Compound Name1'-(4-methylphenyl)sulfonyl-4'-[3-(trifluoromethyl)benzoyl]spiro[fluorene-9,3'-pyrrolidine]-2'-one
PubChem CID135033718
Molecular FormulaC31H22F3NO4S
Molecular Weight561.58 g/mol
Exact Mass561.12
IUPAC Name1'-(4-methylphenyl)sulfonyl-4'-[3-(trifluoromethyl)benzoyl]spiro[fluorene-9,3'-pyrrolidine]-2'-one
SMILESCc1ccc(S(=O)(=O)N2CC(C(=O)c3cccc(C(F)(F)F)c3)C3(C2=O)c2ccccc2-c2ccccc23)cc1
InChIInChI=1S/C31H22F3NO4S/c1-19-13-15-22(16-14-19)40(38,39)35-18-27(28(36)20-7-6-8-21(17-20)31(32,33)34)30(29(35)37)25-11-4-2-9-23(25)24-10-3-5-12-26(24)30/h2-17,27H,18H2,1H3
InChIKeyFKNGKAGDAMRKKC-UHFFFAOYSA-N
XLogP6.01
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.58
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2'S,4'S)-4'-ethenyl-1'-(4-methylphenyl)sulfonyl-2'-[4-(trifluoromethyl)phenyl]spiro[indene-2,3'-pyrrolidine]-1,3-dione
CID 155936053
4'-Benzoyl-1'-(4-methylphenyl)sulfonylspiro[fluorene-9,3'-pyrrolidine]-2'-one
CID 132595480
4'-(3,4-Dimethylbenzoyl)-1'-(4-methylphenyl)sulfonylspiro[fluorene-9,3'-pyrrole]-2'-one
CID 138964728
(3R,4'S)-4'-methyl-1'-(4-methylphenyl)sulfonylspiro[2H-indene-3,3'-pyrrolidine]-1-one
CID 154713402
(2'S,4'S)-4'-ethenyl-1'-(4-methylphenyl)sulfonyl-2'-phenylspiro[indene-2,3'-pyrrolidine]-1,3-dione
CID 155936048
(2'S,4'S)-4'-ethenyl-2'-(4-methylphenyl)-1'-(4-methylphenyl)sulfonylspiro[indene-2,3'-pyrrolidine]-1,3-dione
CID 155936050
(2'S,4'S)-4'-ethenyl-1'-(4-methylphenyl)sulfonyl-2'-naphthalen-1-ylspiro[indene-2,3'-pyrrolidine]-1,3-dione
CID 155936054
(2'S,4'S)-4'-ethenyl-1'-(4-methylphenyl)sulfonyl-2'-[(E)-2-phenylethenyl]spiro[indene-2,3'-pyrrolidine]-1,3-dione
CID 155936059
(2'S,4'S)-2'-cyclohexyl-4'-ethenyl-1'-(4-methylphenyl)sulfonylspiro[indene-2,3'-pyrrolidine]-1,3-dione
CID 155936060
(2'R,4'S)-4'-ethenyl-1'-(4-methylphenyl)sulfonyl-2'-phenylspiro[indene-2,3'-pyrrolidine]-1,3-dione
CID 155936061
(2R,3S,4'S)-4'-methyl-1'-(4-methylphenyl)sulfonyl-2,4'-diphenylspiro[2H-indene-3,3'-pyrrolidine]-1-one
CID 162405746
(2R,3S)-2,4',4'-trimethyl-1'-(4-methylphenyl)sulfonylspiro[2H-indene-3,3'-pyrrolidine]-1-one
CID 162405748

Frequently Asked Questions

What is the IUPAC name of 1'-(4-methylphenyl)sulfonyl-4'-[3-(trifluoromethyl)benzoyl]spiro[fluorene-9,3'-pyrrolidine]-2'-one?
The IUPAC name of 1'-(4-methylphenyl)sulfonyl-4'-[3-(trifluoromethyl)benzoyl]spiro[fluorene-9,3'-pyrrolidine]-2'-one (CID 135033718) is 1'-(4-methylphenyl)sulfonyl-4'-[3-(trifluoromethyl)benzoyl]spiro[fluorene-9,3'-pyrrolidine]-2'-one.
What is the SMILES notation for 1'-(4-methylphenyl)sulfonyl-4'-[3-(trifluoromethyl)benzoyl]spiro[fluorene-9,3'-pyrrolidine]-2'-one?
The canonical SMILES for 1'-(4-methylphenyl)sulfonyl-4'-[3-(trifluoromethyl)benzoyl]spiro[fluorene-9,3'-pyrrolidine]-2'-one is Cc1ccc(S(=O)(=O)N2CC(C(=O)c3cccc(C(F)(F)F)c3)C3(C2=O)c2ccccc2-c2ccccc23)cc1.
What is the InChIKey of 1'-(4-methylphenyl)sulfonyl-4'-[3-(trifluoromethyl)benzoyl]spiro[fluorene-9,3'-pyrrolidine]-2'-one?
The InChIKey is FKNGKAGDAMRKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F3NO4S/c1-19-13-15-22(16-14-19)40(38,39)35-18-27(28(36)20-7-6-8-21(17-20)31(32,33)34)30(29(35)37)25-11-4-2-9-23(25)24-10-3-5-12-26(24)30/h2-17,27H,18H2,1H3.
What are the key properties of 1'-(4-methylphenyl)sulfonyl-4'-[3-(trifluoromethyl)benzoyl]spiro[fluorene-9,3'-pyrrolidine]-2'-one?
1'-(4-methylphenyl)sulfonyl-4'-[3-(trifluoromethyl)benzoyl]spiro[fluorene-9,3'-pyrrolidine]-2'-one has a molecular weight of 561.58 g/mol, XLogP of 6.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(4-methylphenyl)sulfonyl-4'-[3-(trifluoromethyl)benzoyl]spiro[fluorene-9,3'-pyrrolidine]-2'-one is sourced from PubChem (CID 135033718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).