2-[4-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile

C22H23N3O3S — CID 86955326

IUPAC2-[4-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CC2CCc3ccccc32)CC1
InChIInChI=1S/C22H23N3O3S/c23-16-19-6-2-4-8-21(19)29(27,28)25-13-11-24(12-14-25)22(26)15-18-10-9-17-5-1-3-7-20(17)18/h1-8,18H,9-15H2
InChIKeyWBIMTPIRLMFMTC-UHFFFAOYSA-N
MW409.51 g/mol
LogP2.51
Rot. Bonds4

About 2-[4-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile

2-[4-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 86955326) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is 2-[4-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID86955326
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name2-[4-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CC2CCc3ccccc32)CC1
InChIInChI=1S/C22H23N3O3S/c23-16-19-6-2-4-8-21(19)29(27,28)25-13-11-24(12-14-25)22(26)15-18-10-9-17-5-1-3-7-20(17)18/h1-8,18H,9-15H2
InChIKeyWBIMTPIRLMFMTC-UHFFFAOYSA-N
XLogP2.51
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]ethanone
CID 86955690
2-(2,3-dihydro-1H-inden-1-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 138809140
2-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822233
2-(2,3-dihydro-1H-inden-1-yl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
CID 86955286
4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid
CID 175456558
2-[(4-propanoyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile
CID 110796557
2-[4-[3-[(4R)-2,5-dioxoimidazolidin-4-yl]propanoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 26004165
ethyl 4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate
CID 9089473
2-cyclohexyl-1-[4-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]piperazin-1-yl]ethanone
CID 86955748
1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-(2,3-dihydro-1H-inden-1-yl)ethanone
CID 86955427
2-[4-[2-[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 25497950
N-[4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-4-oxobutan-2-yl]benzamide
CID 24679878

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile (CID 86955326) is 2-[4-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CC2CCc3ccccc32)CC1.
What is the InChIKey of 2-[4-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is WBIMTPIRLMFMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c23-16-19-6-2-4-8-21(19)29(27,28)25-13-11-24(12-14-25)22(26)15-18-10-9-17-5-1-3-7-20(17)18/h1-8,18H,9-15H2.
What are the key properties of 2-[4-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile?
2-[4-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 409.51 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 86955326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).