3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-3-methyl-1-(4-methylphenyl)sulfonylindol-2-one

C24H21F2NO5S2 — CID 102140963

IUPAC3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-3-methyl-1-(4-methylphenyl)sulfonylindol-2-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)C(C)(CC(F)(F)S(=O)(=O)c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C24H21F2NO5S2/c1-17-12-14-19(15-13-17)34(31,32)27-21-11-7-6-10-20(21)23(2,22(27)28)16-24(25,26)33(29,30)18-8-4-3-5-9-18/h3-15H,16H2,1-2H3
InChIKeyUZSGMFQHUVCVAQ-UHFFFAOYSA-N
MW505.56 g/mol
LogP4.45
Rot. Bonds6

About 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-3-methyl-1-(4-methylphenyl)sulfonylindol-2-one

3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-3-methyl-1-(4-methylphenyl)sulfonylindol-2-one (PubChem CID 102140963) has the molecular formula C24H21F2NO5S2 and a molecular weight of 505.56 g/mol. Its IUPAC name is 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-3-methyl-1-(4-methylphenyl)sulfonylindol-2-one.

Molecular Properties

Compound Name3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-3-methyl-1-(4-methylphenyl)sulfonylindol-2-one
PubChem CID102140963
Molecular FormulaC24H21F2NO5S2
Molecular Weight505.56 g/mol
Exact Mass505.08
IUPAC Name3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-3-methyl-1-(4-methylphenyl)sulfonylindol-2-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)C(C)(CC(F)(F)S(=O)(=O)c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C24H21F2NO5S2/c1-17-12-14-19(15-13-17)34(31,32)27-21-11-7-6-10-20(21)23(2,22(27)28)16-24(25,26)33(29,30)18-8-4-3-5-9-18/h3-15H,16H2,1-2H3
InChIKeyUZSGMFQHUVCVAQ-UHFFFAOYSA-N
XLogP4.45
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.56
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-1,3-dimethyl-5-(trifluoromethyl)indol-2-one
CID 102140967
ethyl 2-(benzenesulfonyl)-3-(1,3-dimethyl-2-oxoindol-3-yl)-2-methylpropanoate
CID 175471699
(3R,4S)-3-methyl-1-(4-methylphenyl)sulfonyl-3'-phenyl-3-(2,2,2-trifluoroethyl)spiro[2H-quinoline-4,2'-azirine]
CID 139187922
2,7-di(carbazol-9-yl)-9,9-dimethyl-10-(4-methylphenyl)sulfonylacridine
CID 134237381
1-(benzenesulfonyl)-3-phenyl-3-pyrrolidin-1-ylindol-2-one
CID 154271226
1'-(benzenesulfonyl)spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 67532384
5-bromo-3-(diiodomethyl)-1-(4-methylphenyl)sulfonyl-3-phenylindol-2-one
CID 102202490
5,5-dimethyl-3-(4-methylphenyl)sulfonyl-1-phenyl-1,2-dihydro-3-benzazepin-4-one
CID 155907249
4,4-dimethyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinoline
CID 91938897
1-ethyl-1'-(4-methylphenyl)sulfonylspiro[indole-3,4'-piperidine]-2-one
CID 91904617
(2'R,3R)-1-benzyl-1'-(4-methylphenyl)sulfonyl-2'-[4-(trifluoromethyl)phenyl]spiro[indole-3,3'-pyrrolidine]-2-one
CID 11813860
3-methyl-1-(4-methylphenyl)sulfonyl-3-phenylselanyl-2H-indole
CID 102407362

Frequently Asked Questions

What is the IUPAC name of 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-3-methyl-1-(4-methylphenyl)sulfonylindol-2-one?
The IUPAC name of 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-3-methyl-1-(4-methylphenyl)sulfonylindol-2-one (CID 102140963) is 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-3-methyl-1-(4-methylphenyl)sulfonylindol-2-one.
What is the SMILES notation for 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-3-methyl-1-(4-methylphenyl)sulfonylindol-2-one?
The canonical SMILES for 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-3-methyl-1-(4-methylphenyl)sulfonylindol-2-one is Cc1ccc(S(=O)(=O)N2C(=O)C(C)(CC(F)(F)S(=O)(=O)c3ccccc3)c3ccccc32)cc1.
What is the InChIKey of 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-3-methyl-1-(4-methylphenyl)sulfonylindol-2-one?
The InChIKey is UZSGMFQHUVCVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2NO5S2/c1-17-12-14-19(15-13-17)34(31,32)27-21-11-7-6-10-20(21)23(2,22(27)28)16-24(25,26)33(29,30)18-8-4-3-5-9-18/h3-15H,16H2,1-2H3.
What are the key properties of 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-3-methyl-1-(4-methylphenyl)sulfonylindol-2-one?
3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-3-methyl-1-(4-methylphenyl)sulfonylindol-2-one has a molecular weight of 505.56 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(benzenesulfonyl)-2,2-difluoroethyl]-3-methyl-1-(4-methylphenyl)sulfonylindol-2-one is sourced from PubChem (CID 102140963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).