3-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]propanenitrile

C16H21N3O2S — CID 9257996

IUPAC3-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C16H21N3O2S/c17-7-2-8-18-9-11-19(12-10-18)22(20,21)16-6-5-14-3-1-4-15(14)13-16/h5-6,13H,1-4,8-12H2
InChIKeyHZJXWWLNMWQSQV-UHFFFAOYSA-N
MW319.43 g/mol
LogP1.40
Rot. Bonds4

About 3-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]propanenitrile

3-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]propanenitrile (PubChem CID 9257996) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 3-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]propanenitrile
PubChem CID9257996
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name3-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C16H21N3O2S/c17-7-2-8-18-9-11-19(12-10-18)22(20,21)16-6-5-14-3-1-4-15(14)13-16/h5-6,13H,1-4,8-12H2
InChIKeyHZJXWWLNMWQSQV-UHFFFAOYSA-N
XLogP1.40
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]propanenitrile (CID 9257996) is 3-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]propanenitrile is N#CCCN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1.
What is the InChIKey of 3-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]propanenitrile?
The InChIKey is HZJXWWLNMWQSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c17-7-2-8-18-9-11-19(12-10-18)22(20,21)16-6-5-14-3-1-4-15(14)13-16/h5-6,13H,1-4,8-12H2.
What are the key properties of 3-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]propanenitrile?
3-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]propanenitrile has a molecular weight of 319.43 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]propanenitrile is sourced from PubChem (CID 9257996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).