2-benzylsulfonyl-1-(1,3-dihydroisoindol-2-yl)ethanone

C17H17NO3S — CID 166512161

IUPAC2-benzylsulfonyl-1-(1,3-dihydroisoindol-2-yl)ethanone
SMILESO=C(CS(=O)(=O)Cc1ccccc1)N1Cc2ccccc2C1
InChIInChI=1S/C17H17NO3S/c19-17(18-10-15-8-4-5-9-16(15)11-18)13-22(20,21)12-14-6-2-1-3-7-14/h1-9H,10-13H2
InChIKeyVGLRDMZPRRGHMU-UHFFFAOYSA-N
MW315.39 g/mol
LogP2.14
Rot. Bonds4

About 2-benzylsulfonyl-1-(1,3-dihydroisoindol-2-yl)ethanone

2-benzylsulfonyl-1-(1,3-dihydroisoindol-2-yl)ethanone (PubChem CID 166512161) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is 2-benzylsulfonyl-1-(1,3-dihydroisoindol-2-yl)ethanone.

Molecular Properties

Compound Name2-benzylsulfonyl-1-(1,3-dihydroisoindol-2-yl)ethanone
PubChem CID166512161
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name2-benzylsulfonyl-1-(1,3-dihydroisoindol-2-yl)ethanone
SMILESO=C(CS(=O)(=O)Cc1ccccc1)N1Cc2ccccc2C1
InChIInChI=1S/C17H17NO3S/c19-17(18-10-15-8-4-5-9-16(15)11-18)13-22(20,21)12-14-6-2-1-3-7-14/h1-9H,10-13H2
InChIKeyVGLRDMZPRRGHMU-UHFFFAOYSA-N
XLogP2.14
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-dihydroisoindol-2-yl)-2-phenylethanone
CID 110472108
2-benzylsulfonyl-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone
CID 1094085
1-(1,3-dihydroisoindol-2-yl)-2-thiophen-2-ylsulfonylethanone
CID 166512178
4-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylmethyl]benzoic acid
CID 94804338
1-(1,3-dihydroisoindol-2-yl)-2-(2-fluorophenyl)sulfonylethanone
CID 166512201
1,3-dihydroisoindol-2-yl phenylmethanesulfonate
CID 141069223
2-(benzylsulfonylmethyl)prop-2-enoic acid
CID 141473330
1-(1,3-dihydroisoindol-2-yl)butan-1-one
CID 63613926
2-benzylsulfonyl-1-cyclohexylethanone
CID 104756083
(2R)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 8694178
1-[(3R)-3-aminopyrrolidin-1-yl]-2-[(3-bromophenyl)methylsulfonyl]ethanone
CID 119411771
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(4-methylphenyl)methanesulfonamide
CID 110370934

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfonyl-1-(1,3-dihydroisoindol-2-yl)ethanone?
The IUPAC name of 2-benzylsulfonyl-1-(1,3-dihydroisoindol-2-yl)ethanone (CID 166512161) is 2-benzylsulfonyl-1-(1,3-dihydroisoindol-2-yl)ethanone.
What is the SMILES notation for 2-benzylsulfonyl-1-(1,3-dihydroisoindol-2-yl)ethanone?
The canonical SMILES for 2-benzylsulfonyl-1-(1,3-dihydroisoindol-2-yl)ethanone is O=C(CS(=O)(=O)Cc1ccccc1)N1Cc2ccccc2C1.
What is the InChIKey of 2-benzylsulfonyl-1-(1,3-dihydroisoindol-2-yl)ethanone?
The InChIKey is VGLRDMZPRRGHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c19-17(18-10-15-8-4-5-9-16(15)11-18)13-22(20,21)12-14-6-2-1-3-7-14/h1-9H,10-13H2.
What are the key properties of 2-benzylsulfonyl-1-(1,3-dihydroisoindol-2-yl)ethanone?
2-benzylsulfonyl-1-(1,3-dihydroisoindol-2-yl)ethanone has a molecular weight of 315.39 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfonyl-1-(1,3-dihydroisoindol-2-yl)ethanone is sourced from PubChem (CID 166512161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).