3-[[1-benzyl-7-(2-propylsulfonylethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]oxetane-3-carbonitrile

C26H32N2O3S — CID 146998472

IUPAC3-[[1-benzyl-7-(2-propylsulfonylethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]oxetane-3-carbonitrile
SMILESCCCS(=O)(=O)CCc1ccc2c(c1)C(Cc1ccccc1)C(NC1(C#N)COC1)CC2
InChIInChI=1S/C26H32N2O3S/c1-2-13-32(29,30)14-12-21-8-9-22-10-11-25(28-26(17-27)18-31-19-26)24(23(22)15-21)16-20-6-4-3-5-7-20/h3-9,15,24-25,28H,2,10-14,16,18-19H2,1H3
InChIKeyAROKVDFEGQOYBT-UHFFFAOYSA-N
MW452.62 g/mol
LogP3.58
Rot. Bonds9

About 3-[[1-benzyl-7-(2-propylsulfonylethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]oxetane-3-carbonitrile

3-[[1-benzyl-7-(2-propylsulfonylethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]oxetane-3-carbonitrile (PubChem CID 146998472) has the molecular formula C26H32N2O3S and a molecular weight of 452.62 g/mol. Its IUPAC name is 3-[[1-benzyl-7-(2-propylsulfonylethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-[[1-benzyl-7-(2-propylsulfonylethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]oxetane-3-carbonitrile
PubChem CID146998472
Molecular FormulaC26H32N2O3S
Molecular Weight452.62 g/mol
Exact Mass452.21
IUPAC Name3-[[1-benzyl-7-(2-propylsulfonylethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]oxetane-3-carbonitrile
SMILESCCCS(=O)(=O)CCc1ccc2c(c1)C(Cc1ccccc1)C(NC1(C#N)COC1)CC2
InChIInChI=1S/C26H32N2O3S/c1-2-13-32(29,30)14-12-21-8-9-22-10-11-25(28-26(17-27)18-31-19-26)24(23(22)15-21)16-20-6-4-3-5-7-20/h3-9,15,24-25,28H,2,10-14,16,18-19H2,1H3
InChIKeyAROKVDFEGQOYBT-UHFFFAOYSA-N
XLogP3.58
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-benzyl-7-(2-propylsulfonylethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]oxetane-3-carbonitrile?
The IUPAC name of 3-[[1-benzyl-7-(2-propylsulfonylethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]oxetane-3-carbonitrile (CID 146998472) is 3-[[1-benzyl-7-(2-propylsulfonylethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]oxetane-3-carbonitrile.
What is the SMILES notation for 3-[[1-benzyl-7-(2-propylsulfonylethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]oxetane-3-carbonitrile?
The canonical SMILES for 3-[[1-benzyl-7-(2-propylsulfonylethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]oxetane-3-carbonitrile is CCCS(=O)(=O)CCc1ccc2c(c1)C(Cc1ccccc1)C(NC1(C#N)COC1)CC2.
What is the InChIKey of 3-[[1-benzyl-7-(2-propylsulfonylethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]oxetane-3-carbonitrile?
The InChIKey is AROKVDFEGQOYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O3S/c1-2-13-32(29,30)14-12-21-8-9-22-10-11-25(28-26(17-27)18-31-19-26)24(23(22)15-21)16-20-6-4-3-5-7-20/h3-9,15,24-25,28H,2,10-14,16,18-19H2,1H3.
What are the key properties of 3-[[1-benzyl-7-(2-propylsulfonylethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]oxetane-3-carbonitrile?
3-[[1-benzyl-7-(2-propylsulfonylethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]oxetane-3-carbonitrile has a molecular weight of 452.62 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-benzyl-7-(2-propylsulfonylethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]oxetane-3-carbonitrile is sourced from PubChem (CID 146998472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).