3-(1H-pyrrol-3-ylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane

C11H17N3O2S — CID 115314182

IUPAC3-(1H-pyrrol-3-ylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane
SMILESO=S(=O)(c1cc[nH]c1)N1CCC2CCC(C1)N2
InChIInChI=1S/C11H17N3O2S/c15-17(16,11-3-5-12-7-11)14-6-4-9-1-2-10(8-14)13-9/h3,5,7,9-10,12-13H,1-2,4,6,8H2
InChIKeyJFNGOXLYZCWHPH-UHFFFAOYSA-N
MW255.34 g/mol
LogP0.53
Rot. Bonds2

About 3-(1H-pyrrol-3-ylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane

3-(1H-pyrrol-3-ylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 115314182) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is 3-(1H-pyrrol-3-ylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name3-(1H-pyrrol-3-ylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane
PubChem CID115314182
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name3-(1H-pyrrol-3-ylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane
SMILESO=S(=O)(c1cc[nH]c1)N1CCC2CCC(C1)N2
InChIInChI=1S/C11H17N3O2S/c15-17(16,11-3-5-12-7-11)14-6-4-9-1-2-10(8-14)13-9/h3,5,7,9-10,12-13H,1-2,4,6,8H2
InChIKeyJFNGOXLYZCWHPH-UHFFFAOYSA-N
XLogP0.53
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-pyrrol-3-ylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 3-(1H-pyrrol-3-ylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane (CID 115314182) is 3-(1H-pyrrol-3-ylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 3-(1H-pyrrol-3-ylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 3-(1H-pyrrol-3-ylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane is O=S(=O)(c1cc[nH]c1)N1CCC2CCC(C1)N2.
What is the InChIKey of 3-(1H-pyrrol-3-ylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is JFNGOXLYZCWHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c15-17(16,11-3-5-12-7-11)14-6-4-9-1-2-10(8-14)13-9/h3,5,7,9-10,12-13H,1-2,4,6,8H2.
What are the key properties of 3-(1H-pyrrol-3-ylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane?
3-(1H-pyrrol-3-ylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 255.34 g/mol, XLogP of 0.53, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-pyrrol-3-ylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 115314182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).