2-(piperidin-2-ylmethylsulfonyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

C14H27N3O2S — CID 63154862

IUPAC2-(piperidin-2-ylmethylsulfonyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESO=S(=O)(CC1CCCCN1)N1CCCN2CCCC2C1
InChIInChI=1S/C14H27N3O2S/c18-20(19,12-13-5-1-2-7-15-13)17-10-4-9-16-8-3-6-14(16)11-17/h13-15H,1-12H2
InChIKeyQYIULSOZWUHEAK-UHFFFAOYSA-N
MW301.46 g/mol
LogP0.63
Rot. Bonds3

About 2-(piperidin-2-ylmethylsulfonyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

2-(piperidin-2-ylmethylsulfonyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 63154862) has the molecular formula C14H27N3O2S and a molecular weight of 301.46 g/mol. Its IUPAC name is 2-(piperidin-2-ylmethylsulfonyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-(piperidin-2-ylmethylsulfonyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID63154862
Molecular FormulaC14H27N3O2S
Molecular Weight301.46 g/mol
Exact Mass301.18
IUPAC Name2-(piperidin-2-ylmethylsulfonyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESO=S(=O)(CC1CCCCN1)N1CCCN2CCCC2C1
InChIInChI=1S/C14H27N3O2S/c18-20(19,12-13-5-1-2-7-15-13)17-10-4-9-16-8-3-6-14(16)11-17/h13-15H,1-12H2
InChIKeyQYIULSOZWUHEAK-UHFFFAOYSA-N
XLogP0.63
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(piperidin-2-ylmethylsulfonyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 2-(piperidin-2-ylmethylsulfonyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (CID 63154862) is 2-(piperidin-2-ylmethylsulfonyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-(piperidin-2-ylmethylsulfonyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 2-(piperidin-2-ylmethylsulfonyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is O=S(=O)(CC1CCCCN1)N1CCCN2CCCC2C1.
What is the InChIKey of 2-(piperidin-2-ylmethylsulfonyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is QYIULSOZWUHEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2S/c18-20(19,12-13-5-1-2-7-15-13)17-10-4-9-16-8-3-6-14(16)11-17/h13-15H,1-12H2.
What are the key properties of 2-(piperidin-2-ylmethylsulfonyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
2-(piperidin-2-ylmethylsulfonyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 301.46 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(piperidin-2-ylmethylsulfonyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 63154862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).