2-(2,6-dichlorophenyl)-1-(1-methyl-4-methylsulfonyl-1,3-dihydroisoindol-2-yl)ethanone

C18H17Cl2NO3S — CID 121269762

IUPAC2-(2,6-dichlorophenyl)-1-(1-methyl-4-methylsulfonyl-1,3-dihydroisoindol-2-yl)ethanone
SMILESCC1c2cccc(S(C)(=O)=O)c2CN1C(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C18H17Cl2NO3S/c1-11-12-5-3-8-17(25(2,23)24)14(12)10-21(11)18(22)9-13-15(19)6-4-7-16(13)20/h3-8,11H,9-10H2,1-2H3
InChIKeyGCJIOBXSBHCMOR-UHFFFAOYSA-N
MW398.31 g/mol
LogP4.04
Rot. Bonds3

About 2-(2,6-dichlorophenyl)-1-(1-methyl-4-methylsulfonyl-1,3-dihydroisoindol-2-yl)ethanone

2-(2,6-dichlorophenyl)-1-(1-methyl-4-methylsulfonyl-1,3-dihydroisoindol-2-yl)ethanone (PubChem CID 121269762) has the molecular formula C18H17Cl2NO3S and a molecular weight of 398.31 g/mol. Its IUPAC name is 2-(2,6-dichlorophenyl)-1-(1-methyl-4-methylsulfonyl-1,3-dihydroisoindol-2-yl)ethanone.

Molecular Properties

Compound Name2-(2,6-dichlorophenyl)-1-(1-methyl-4-methylsulfonyl-1,3-dihydroisoindol-2-yl)ethanone
PubChem CID121269762
Molecular FormulaC18H17Cl2NO3S
Molecular Weight398.31 g/mol
Exact Mass397.03
IUPAC Name2-(2,6-dichlorophenyl)-1-(1-methyl-4-methylsulfonyl-1,3-dihydroisoindol-2-yl)ethanone
SMILESCC1c2cccc(S(C)(=O)=O)c2CN1C(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C18H17Cl2NO3S/c1-11-12-5-3-8-17(25(2,23)24)14(12)10-21(11)18(22)9-13-15(19)6-4-7-16(13)20/h3-8,11H,9-10H2,1-2H3
InChIKeyGCJIOBXSBHCMOR-UHFFFAOYSA-N
XLogP4.04
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.31
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-N-(2,2,2-trifluoroethyl)-1,3-dihydroisoindole-4-sulfonamide
CID 121269689
2-(2,6-dichlorophenyl)-1-[(1S)-5-(3,3-difluoropyrrolidin-1-yl)sulfonyl-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 132016557
2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3H-isoindol-1-one
CID 175831726
2-(2-chloro-6-fluorophenyl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 55550952
2-(o-chlorophenyl)-1-[(R)-2-[(phenylsulfonyl)methyl]-1-pyrrolidinyl]-1-ethanone
CID 97415002
2-Amino-3-(2-chloro-4-methylsulfonylphenyl)-1-(1,3-dihydroisoindol-2-yl)propan-1-one
CID 69185665
N-[[2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-1,3-dihydroisoindol-4-yl]methyl]methanesulfonamide
CID 121269693
(1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-1,3-dihydroisoindole-4-sulfonyl chloride
CID 121269699
(1S)-2-[2-(2,6-dichlorophenyl)acetyl]-N,1-dimethyl-1,3-dihydroisoindole-4-sulfonamide
CID 121269701
1-[(1S)-4-(azetidin-1-ylsulfonyl)-1-methyl-1,3-dihydroisoindol-2-yl]-2-(2,6-dichlorophenyl)ethanone
CID 121269712
(3S)-2-[2-(2,6-dichlorophenyl)acetyl]-3-methyl-N-propan-2-yl-1,3-dihydroisoindole-1-sulfonamide
CID 121269724
(1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-N-propan-2-yl-3H-isoindole-1-sulfonamide
CID 121269725

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichlorophenyl)-1-(1-methyl-4-methylsulfonyl-1,3-dihydroisoindol-2-yl)ethanone?
The IUPAC name of 2-(2,6-dichlorophenyl)-1-(1-methyl-4-methylsulfonyl-1,3-dihydroisoindol-2-yl)ethanone (CID 121269762) is 2-(2,6-dichlorophenyl)-1-(1-methyl-4-methylsulfonyl-1,3-dihydroisoindol-2-yl)ethanone.
What is the SMILES notation for 2-(2,6-dichlorophenyl)-1-(1-methyl-4-methylsulfonyl-1,3-dihydroisoindol-2-yl)ethanone?
The canonical SMILES for 2-(2,6-dichlorophenyl)-1-(1-methyl-4-methylsulfonyl-1,3-dihydroisoindol-2-yl)ethanone is CC1c2cccc(S(C)(=O)=O)c2CN1C(=O)Cc1c(Cl)cccc1Cl.
What is the InChIKey of 2-(2,6-dichlorophenyl)-1-(1-methyl-4-methylsulfonyl-1,3-dihydroisoindol-2-yl)ethanone?
The InChIKey is GCJIOBXSBHCMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO3S/c1-11-12-5-3-8-17(25(2,23)24)14(12)10-21(11)18(22)9-13-15(19)6-4-7-16(13)20/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 2-(2,6-dichlorophenyl)-1-(1-methyl-4-methylsulfonyl-1,3-dihydroisoindol-2-yl)ethanone?
2-(2,6-dichlorophenyl)-1-(1-methyl-4-methylsulfonyl-1,3-dihydroisoindol-2-yl)ethanone has a molecular weight of 398.31 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichlorophenyl)-1-(1-methyl-4-methylsulfonyl-1,3-dihydroisoindol-2-yl)ethanone is sourced from PubChem (CID 121269762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).