2-(2,3-dihydro-1H-inden-5-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone

C16H22N2O3S — CID 110804573

IUPAC2-(2,3-dihydro-1H-inden-5-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
SMILESCS(=O)(=O)N1CCN(C(=O)Cc2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C16H22N2O3S/c1-22(20,21)18-9-7-17(8-10-18)16(19)12-13-5-6-14-3-2-4-15(14)11-13/h5-6,11H,2-4,7-10,12H2,1H3
InChIKeyGIDRFOXJOZJCIP-UHFFFAOYSA-N
MW322.43 g/mol
LogP0.82
Rot. Bonds3

About 2-(2,3-dihydro-1H-inden-5-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone

2-(2,3-dihydro-1H-inden-5-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone (PubChem CID 110804573) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-inden-5-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-inden-5-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
PubChem CID110804573
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name2-(2,3-dihydro-1H-inden-5-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
SMILESCS(=O)(=O)N1CCN(C(=O)Cc2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C16H22N2O3S/c1-22(20,21)18-9-7-17(8-10-18)16(19)12-13-5-6-14-3-2-4-15(14)11-13/h5-6,11H,2-4,7-10,12H2,1H3
InChIKeyGIDRFOXJOZJCIP-UHFFFAOYSA-N
XLogP0.82
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methylsulfonylpiperazin-1-yl)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 51252178
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 110365789
1-[4-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110801525
2,3-dihydro-1H-inden-5-yl-(4-methylsulfonylpiperazin-1-yl)methanone
CID 51305538
(4-methylsulfonylpiperazin-1-yl)-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 51305545
1-piperazin-1-yl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 82132544
2-(3-aminophenyl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 62499024
N-tert-butyl-4-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]-1,4-diazepane-1-carboxamide
CID 110813828
3,3-dimethyl-5-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1H-indol-2-one
CID 110804618
1-(4-methylsulfonylpiperazin-1-yl)-2-(4-pyrrol-1-ylphenyl)ethanone
CID 131961363
1-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251957
1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 110806562

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1H-inden-5-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(2,3-dihydro-1H-inden-5-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone (CID 110804573) is 2-(2,3-dihydro-1H-inden-5-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(2,3-dihydro-1H-inden-5-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(2,3-dihydro-1H-inden-5-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone is CS(=O)(=O)N1CCN(C(=O)Cc2ccc3c(c2)CCC3)CC1.
What is the InChIKey of 2-(2,3-dihydro-1H-inden-5-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The InChIKey is GIDRFOXJOZJCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-22(20,21)18-9-7-17(8-10-18)16(19)12-13-5-6-14-3-2-4-15(14)11-13/h5-6,11H,2-4,7-10,12H2,1H3.
What are the key properties of 2-(2,3-dihydro-1H-inden-5-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
2-(2,3-dihydro-1H-inden-5-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone has a molecular weight of 322.43 g/mol, XLogP of 0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1H-inden-5-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone is sourced from PubChem (CID 110804573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).