(1S,5S)-9-methyl-3-(1H-pyrazol-4-ylsulfonyl)-3,9-diazabicyclo[3.3.2]decane

C12H20N4O2S — CID 131915395

IUPAC(1S,5S)-9-methyl-3-(1H-pyrazol-4-ylsulfonyl)-3,9-diazabicyclo[3.3.2]decane
SMILESCN1C[C@@H]2CCC[C@H]1CN(S(=O)(=O)c1cn[nH]c1)C2
InChIInChI=1S/C12H20N4O2S/c1-15-7-10-3-2-4-11(15)9-16(8-10)19(17,18)12-5-13-14-6-12/h5-6,10-11H,2-4,7-9H2,1H3,(H,13,14)/t10-,11-/m0/s1
InChIKeyYWMBOMYPSUHVFO-QWRGUYRKSA-N
MW284.38 g/mol
LogP0.51
Rot. Bonds2

About (1S,5S)-9-methyl-3-(1H-pyrazol-4-ylsulfonyl)-3,9-diazabicyclo[3.3.2]decane

(1S,5S)-9-methyl-3-(1H-pyrazol-4-ylsulfonyl)-3,9-diazabicyclo[3.3.2]decane (PubChem CID 131915395) has the molecular formula C12H20N4O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is (1S,5S)-9-methyl-3-(1H-pyrazol-4-ylsulfonyl)-3,9-diazabicyclo[3.3.2]decane.

Molecular Properties

Compound Name(1S,5S)-9-methyl-3-(1H-pyrazol-4-ylsulfonyl)-3,9-diazabicyclo[3.3.2]decane
PubChem CID131915395
Molecular FormulaC12H20N4O2S
Molecular Weight284.38 g/mol
Exact Mass284.13
IUPAC Name(1S,5S)-9-methyl-3-(1H-pyrazol-4-ylsulfonyl)-3,9-diazabicyclo[3.3.2]decane
SMILESCN1C[C@@H]2CCC[C@H]1CN(S(=O)(=O)c1cn[nH]c1)C2
InChIInChI=1S/C12H20N4O2S/c1-15-7-10-3-2-4-11(15)9-16(8-10)19(17,18)12-5-13-14-6-12/h5-6,10-11H,2-4,7-9H2,1H3,(H,13,14)/t10-,11-/m0/s1
InChIKeyYWMBOMYPSUHVFO-QWRGUYRKSA-N
XLogP0.51
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-9-methyl-3-(1H-pyrazol-4-ylsulfonyl)-3,9-diazabicyclo[3.3.2]decane?
The IUPAC name of (1S,5S)-9-methyl-3-(1H-pyrazol-4-ylsulfonyl)-3,9-diazabicyclo[3.3.2]decane (CID 131915395) is (1S,5S)-9-methyl-3-(1H-pyrazol-4-ylsulfonyl)-3,9-diazabicyclo[3.3.2]decane.
What is the SMILES notation for (1S,5S)-9-methyl-3-(1H-pyrazol-4-ylsulfonyl)-3,9-diazabicyclo[3.3.2]decane?
The canonical SMILES for (1S,5S)-9-methyl-3-(1H-pyrazol-4-ylsulfonyl)-3,9-diazabicyclo[3.3.2]decane is CN1C[C@@H]2CCC[C@H]1CN(S(=O)(=O)c1cn[nH]c1)C2.
What is the InChIKey of (1S,5S)-9-methyl-3-(1H-pyrazol-4-ylsulfonyl)-3,9-diazabicyclo[3.3.2]decane?
The InChIKey is YWMBOMYPSUHVFO-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-15-7-10-3-2-4-11(15)9-16(8-10)19(17,18)12-5-13-14-6-12/h5-6,10-11H,2-4,7-9H2,1H3,(H,13,14)/t10-,11-/m0/s1.
What are the key properties of (1S,5S)-9-methyl-3-(1H-pyrazol-4-ylsulfonyl)-3,9-diazabicyclo[3.3.2]decane?
(1S,5S)-9-methyl-3-(1H-pyrazol-4-ylsulfonyl)-3,9-diazabicyclo[3.3.2]decane has a molecular weight of 284.38 g/mol, XLogP of 0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-9-methyl-3-(1H-pyrazol-4-ylsulfonyl)-3,9-diazabicyclo[3.3.2]decane is sourced from PubChem (CID 131915395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).