4'-(3,4-dimethylbenzoyl)-1'-(4-methylphenyl)sulfonylspiro[fluorene-9,3'-pyrrole]-2'-one

C32H25NO4S — CID 138964728

IUPAC4'-(3,4-dimethylbenzoyl)-1'-(4-methylphenyl)sulfonylspiro[fluorene-9,3'-pyrrole]-2'-one
SMILESCc1ccc(S(=O)(=O)N2C=C(C(=O)c3ccc(C)c(C)c3)C3(C2=O)c2ccccc2-c2ccccc23)cc1
InChIInChI=1S/C32H25NO4S/c1-20-12-16-24(17-13-20)38(36,37)33-19-29(30(34)23-15-14-21(2)22(3)18-23)32(31(33)35)27-10-6-4-8-25(27)26-9-5-7-11-28(26)32/h4-19H,1-3H3
InChIKeyCDUWYYSHZHKIBJ-UHFFFAOYSA-N
MW519.62 g/mol
LogP5.88
Rot. Bonds4

About 4'-(3,4-dimethylbenzoyl)-1'-(4-methylphenyl)sulfonylspiro[fluorene-9,3'-pyrrole]-2'-one

4'-(3,4-dimethylbenzoyl)-1'-(4-methylphenyl)sulfonylspiro[fluorene-9,3'-pyrrole]-2'-one (PubChem CID 138964728) has the molecular formula C32H25NO4S and a molecular weight of 519.62 g/mol. Its IUPAC name is 4'-(3,4-dimethylbenzoyl)-1'-(4-methylphenyl)sulfonylspiro[fluorene-9,3'-pyrrole]-2'-one.

Molecular Properties

Compound Name4'-(3,4-dimethylbenzoyl)-1'-(4-methylphenyl)sulfonylspiro[fluorene-9,3'-pyrrole]-2'-one
PubChem CID138964728
Molecular FormulaC32H25NO4S
Molecular Weight519.62 g/mol
Exact Mass519.15
IUPAC Name4'-(3,4-dimethylbenzoyl)-1'-(4-methylphenyl)sulfonylspiro[fluorene-9,3'-pyrrole]-2'-one
SMILESCc1ccc(S(=O)(=O)N2C=C(C(=O)c3ccc(C)c(C)c3)C3(C2=O)c2ccccc2-c2ccccc23)cc1
InChIInChI=1S/C32H25NO4S/c1-20-12-16-24(17-13-20)38(36,37)33-19-29(30(34)23-15-14-21(2)22(3)18-23)32(31(33)35)27-10-6-4-8-25(27)26-9-5-7-11-28(26)32/h4-19H,1-3H3
InChIKeyCDUWYYSHZHKIBJ-UHFFFAOYSA-N
XLogP5.88
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.62
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1'-(4-Methylphenyl)sulfonyl-4'-[3-(trifluoromethyl)benzoyl]spiro[fluorene-9,3'-pyrrolidine]-2'-one
CID 135033718
4'-Benzoyl-1'-(4-methylphenyl)sulfonylspiro[fluorene-9,3'-pyrrolidine]-2'-one
CID 132595480
(2R,3S,4'S)-4'-methyl-1'-(4-methylphenyl)sulfonyl-2,4'-diphenylspiro[2H-indene-3,3'-pyrrolidine]-1-one
CID 162405746
(2'Z)-1'-(4-methylphenyl)sulfonyl-2'-(2-naphthalen-2-yl-2-oxoethylidene)spiro[3H-indene-2,3'-pyrrolidine]-1-one
CID 177406664
(2'Z)-1'-(4-methylphenyl)sulfonyl-2'-phenacylidenespiro[3H-indene-2,3'-pyrrolidine]-1-one
CID 177501123
(2'Z)-1'-(4-methylphenyl)sulfonyl-2'-[2-oxo-2-(2,4,6-trimethylphenyl)ethylidene]spiro[3H-indene-2,3'-pyrrolidine]-1-one
CID 177631744

Frequently Asked Questions

What is the IUPAC name of 4'-(3,4-dimethylbenzoyl)-1'-(4-methylphenyl)sulfonylspiro[fluorene-9,3'-pyrrole]-2'-one?
The IUPAC name of 4'-(3,4-dimethylbenzoyl)-1'-(4-methylphenyl)sulfonylspiro[fluorene-9,3'-pyrrole]-2'-one (CID 138964728) is 4'-(3,4-dimethylbenzoyl)-1'-(4-methylphenyl)sulfonylspiro[fluorene-9,3'-pyrrole]-2'-one.
What is the SMILES notation for 4'-(3,4-dimethylbenzoyl)-1'-(4-methylphenyl)sulfonylspiro[fluorene-9,3'-pyrrole]-2'-one?
The canonical SMILES for 4'-(3,4-dimethylbenzoyl)-1'-(4-methylphenyl)sulfonylspiro[fluorene-9,3'-pyrrole]-2'-one is Cc1ccc(S(=O)(=O)N2C=C(C(=O)c3ccc(C)c(C)c3)C3(C2=O)c2ccccc2-c2ccccc23)cc1.
What is the InChIKey of 4'-(3,4-dimethylbenzoyl)-1'-(4-methylphenyl)sulfonylspiro[fluorene-9,3'-pyrrole]-2'-one?
The InChIKey is CDUWYYSHZHKIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25NO4S/c1-20-12-16-24(17-13-20)38(36,37)33-19-29(30(34)23-15-14-21(2)22(3)18-23)32(31(33)35)27-10-6-4-8-25(27)26-9-5-7-11-28(26)32/h4-19H,1-3H3.
What are the key properties of 4'-(3,4-dimethylbenzoyl)-1'-(4-methylphenyl)sulfonylspiro[fluorene-9,3'-pyrrole]-2'-one?
4'-(3,4-dimethylbenzoyl)-1'-(4-methylphenyl)sulfonylspiro[fluorene-9,3'-pyrrole]-2'-one has a molecular weight of 519.62 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-(3,4-dimethylbenzoyl)-1'-(4-methylphenyl)sulfonylspiro[fluorene-9,3'-pyrrole]-2'-one is sourced from PubChem (CID 138964728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).