3-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane

C13H22N4O2S — CID 79170789

IUPAC3-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCCc1ncc(S(=O)(=O)N2CCC3CCC(C2)N3C)[nH]1
InChIInChI=1S/C13H22N4O2S/c1-3-12-14-8-13(15-12)20(18,19)17-7-6-10-4-5-11(9-17)16(10)2/h8,10-11H,3-7,9H2,1-2H3,(H,14,15)
InChIKeyLZYVOEIKMFEHSB-UHFFFAOYSA-N
MW298.41 g/mol
LogP0.83
Rot. Bonds3

About 3-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane

3-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 79170789) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is 3-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name3-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
PubChem CID79170789
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC Name3-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCCc1ncc(S(=O)(=O)N2CCC3CCC(C2)N3C)[nH]1
InChIInChI=1S/C13H22N4O2S/c1-3-12-14-8-13(15-12)20(18,19)17-7-6-10-4-5-11(9-17)16(10)2/h8,10-11H,3-7,9H2,1-2H3,(H,14,15)
InChIKeyLZYVOEIKMFEHSB-UHFFFAOYSA-N
XLogP0.83
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 3-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane (CID 79170789) is 3-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 3-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 3-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane is CCc1ncc(S(=O)(=O)N2CCC3CCC(C2)N3C)[nH]1.
What is the InChIKey of 3-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is LZYVOEIKMFEHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-3-12-14-8-13(15-12)20(18,19)17-7-6-10-4-5-11(9-17)16(10)2/h8,10-11H,3-7,9H2,1-2H3,(H,14,15).
What are the key properties of 3-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane?
3-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 298.41 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 79170789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).