4-(2,6-difluorophenyl)-1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]pentan-2-one

C26H25F2NO3S — CID 130466990

IUPAC4-(2,6-difluorophenyl)-1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]pentan-2-one
SMILESCC(CC(=O)Cc1ccc(S(=O)(=O)Cc2ccc3c(c2)CNC3)cc1)c1c(F)cccc1F
InChIInChI=1S/C26H25F2NO3S/c1-17(26-24(27)3-2-4-25(26)28)11-22(30)13-18-6-9-23(10-7-18)33(31,32)16-19-5-8-20-14-29-15-21(20)12-19/h2-10,12,17,29H,11,13-16H2,1H3
InChIKeyPCJCFTHGSJWBAU-UHFFFAOYSA-N
MW469.55 g/mol
LogP4.85
Rot. Bonds8

About 4-(2,6-difluorophenyl)-1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]pentan-2-one

4-(2,6-difluorophenyl)-1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]pentan-2-one (PubChem CID 130466990) has the molecular formula C26H25F2NO3S and a molecular weight of 469.55 g/mol. Its IUPAC name is 4-(2,6-difluorophenyl)-1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]pentan-2-one.

Molecular Properties

Compound Name4-(2,6-difluorophenyl)-1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]pentan-2-one
PubChem CID130466990
Molecular FormulaC26H25F2NO3S
Molecular Weight469.55 g/mol
Exact Mass469.15
IUPAC Name4-(2,6-difluorophenyl)-1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]pentan-2-one
SMILESCC(CC(=O)Cc1ccc(S(=O)(=O)Cc2ccc3c(c2)CNC3)cc1)c1c(F)cccc1F
InChIInChI=1S/C26H25F2NO3S/c1-17(26-24(27)3-2-4-25(26)28)11-22(30)13-18-6-9-23(10-7-18)33(31,32)16-19-5-8-20-14-29-15-21(20)12-19/h2-10,12,17,29H,11,13-16H2,1H3
InChIKeyPCJCFTHGSJWBAU-UHFFFAOYSA-N
XLogP4.85
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(2,6-difluorophenyl)-1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]pentan-2-one with MolForge

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Related Compounds

1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-3-(1,3-oxazol-2-yl)phenyl]-4-phenylpentan-2-one
CID 153129987
1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]-3-(1-naphthalen-1-ylethyl)urea
CID 130447567
3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]-1-nitroso-1-(1-phenylethyl)urea
CID 167264312
1-[(2,3-dichlorophenyl)methyl]-3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]urea;ethane
CID 145372952
3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-hydroxyphenyl]-1-methyl-1-(1-phenylethyl)urea
CID 130447422
1-(1-cyclohexa-1,5-dien-1-ylethyl)-3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-(hydroxymethyl)phenyl]urea
CID 167263816
4-butan-2-yl-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)benzenesulfonamide;hydrochloride
CID 120724244
methyl 5-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-(1-phenylethylcarbamoylamino)benzoate
CID 130447377
7-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-(1-phenylethyl)-4H-isoquinoline-1,3-dione
CID 159011476
7-(propan-2-ylsulfonylmethyl)-1,2,3,4-tetrahydroisoquinoline
CID 115104140
1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)cyclohexa-1,3-dien-1-yl]-3-[iodo(phenyl)methyl]-1,3-dimethylurea
CID 167264616
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methylbenzenesulfonamide
CID 105357704

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-difluorophenyl)-1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]pentan-2-one?
The IUPAC name of 4-(2,6-difluorophenyl)-1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]pentan-2-one (CID 130466990) is 4-(2,6-difluorophenyl)-1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]pentan-2-one.
What is the SMILES notation for 4-(2,6-difluorophenyl)-1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]pentan-2-one?
The canonical SMILES for 4-(2,6-difluorophenyl)-1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]pentan-2-one is CC(CC(=O)Cc1ccc(S(=O)(=O)Cc2ccc3c(c2)CNC3)cc1)c1c(F)cccc1F.
What is the InChIKey of 4-(2,6-difluorophenyl)-1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]pentan-2-one?
The InChIKey is PCJCFTHGSJWBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2NO3S/c1-17(26-24(27)3-2-4-25(26)28)11-22(30)13-18-6-9-23(10-7-18)33(31,32)16-19-5-8-20-14-29-15-21(20)12-19/h2-10,12,17,29H,11,13-16H2,1H3.
What are the key properties of 4-(2,6-difluorophenyl)-1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]pentan-2-one?
4-(2,6-difluorophenyl)-1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]pentan-2-one has a molecular weight of 469.55 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-difluorophenyl)-1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]pentan-2-one is sourced from PubChem (CID 130466990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).