3-ethyl-9,9-dimethyl-7-thiophen-2-ylsulfonyl-3,7-diazabicyclo[3.3.1]nonane

C15H24N2O2S2 — CID 3078260

IUPAC3-ethyl-9,9-dimethyl-7-thiophen-2-ylsulfonyl-3,7-diazabicyclo[3.3.1]nonane
SMILESCCN1CC2CN(S(=O)(=O)c3cccs3)CC(C1)C2(C)C
InChIInChI=1S/C15H24N2O2S2/c1-4-16-8-12-10-17(11-13(9-16)15(12,2)3)21(18,19)14-6-5-7-20-14/h5-7,12-13H,4,8-11H2,1-3H3
InChIKeyRLDCKILNAFPIFQ-UHFFFAOYSA-N
MW328.50 g/mol
LogP2.35
Rot. Bonds3

About 3-ethyl-9,9-dimethyl-7-thiophen-2-ylsulfonyl-3,7-diazabicyclo[3.3.1]nonane

3-ethyl-9,9-dimethyl-7-thiophen-2-ylsulfonyl-3,7-diazabicyclo[3.3.1]nonane (PubChem CID 3078260) has the molecular formula C15H24N2O2S2 and a molecular weight of 328.50 g/mol. Its IUPAC name is 3-ethyl-9,9-dimethyl-7-thiophen-2-ylsulfonyl-3,7-diazabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3-ethyl-9,9-dimethyl-7-thiophen-2-ylsulfonyl-3,7-diazabicyclo[3.3.1]nonane
PubChem CID3078260
Molecular FormulaC15H24N2O2S2
Molecular Weight328.50 g/mol
Exact Mass328.13
IUPAC Name3-ethyl-9,9-dimethyl-7-thiophen-2-ylsulfonyl-3,7-diazabicyclo[3.3.1]nonane
SMILESCCN1CC2CN(S(=O)(=O)c3cccs3)CC(C1)C2(C)C
InChIInChI=1S/C15H24N2O2S2/c1-4-16-8-12-10-17(11-13(9-16)15(12,2)3)21(18,19)14-6-5-7-20-14/h5-7,12-13H,4,8-11H2,1-3H3
InChIKeyRLDCKILNAFPIFQ-UHFFFAOYSA-N
XLogP2.35
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-9,9-dimethyl-7-thiophen-2-ylsulfonyl-3,7-diazabicyclo[3.3.1]nonane?
The IUPAC name of 3-ethyl-9,9-dimethyl-7-thiophen-2-ylsulfonyl-3,7-diazabicyclo[3.3.1]nonane (CID 3078260) is 3-ethyl-9,9-dimethyl-7-thiophen-2-ylsulfonyl-3,7-diazabicyclo[3.3.1]nonane.
What is the SMILES notation for 3-ethyl-9,9-dimethyl-7-thiophen-2-ylsulfonyl-3,7-diazabicyclo[3.3.1]nonane?
The canonical SMILES for 3-ethyl-9,9-dimethyl-7-thiophen-2-ylsulfonyl-3,7-diazabicyclo[3.3.1]nonane is CCN1CC2CN(S(=O)(=O)c3cccs3)CC(C1)C2(C)C.
What is the InChIKey of 3-ethyl-9,9-dimethyl-7-thiophen-2-ylsulfonyl-3,7-diazabicyclo[3.3.1]nonane?
The InChIKey is RLDCKILNAFPIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S2/c1-4-16-8-12-10-17(11-13(9-16)15(12,2)3)21(18,19)14-6-5-7-20-14/h5-7,12-13H,4,8-11H2,1-3H3.
What are the key properties of 3-ethyl-9,9-dimethyl-7-thiophen-2-ylsulfonyl-3,7-diazabicyclo[3.3.1]nonane?
3-ethyl-9,9-dimethyl-7-thiophen-2-ylsulfonyl-3,7-diazabicyclo[3.3.1]nonane has a molecular weight of 328.50 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-9,9-dimethyl-7-thiophen-2-ylsulfonyl-3,7-diazabicyclo[3.3.1]nonane is sourced from PubChem (CID 3078260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).