3-(2-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane

C14H20N2O2S2 — CID 120711799

IUPAC3-(2-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCSc1ccccc1S(=O)(=O)N1CCC2CCC(C1)N2
InChIInChI=1S/C14H20N2O2S2/c1-19-13-4-2-3-5-14(13)20(17,18)16-9-8-11-6-7-12(10-16)15-11/h2-5,11-12,15H,6-10H2,1H3
InChIKeyACPHWJQSEAMPPF-UHFFFAOYSA-N
MW312.46 g/mol
LogP1.92
Rot. Bonds3

About 3-(2-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane

3-(2-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 120711799) has the molecular formula C14H20N2O2S2 and a molecular weight of 312.46 g/mol. Its IUPAC name is 3-(2-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name3-(2-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
PubChem CID120711799
Molecular FormulaC14H20N2O2S2
Molecular Weight312.46 g/mol
Exact Mass312.10
IUPAC Name3-(2-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCSc1ccccc1S(=O)(=O)N1CCC2CCC(C1)N2
InChIInChI=1S/C14H20N2O2S2/c1-19-13-4-2-3-5-14(13)20(17,18)16-9-8-11-6-7-12(10-16)15-11/h2-5,11-12,15H,6-10H2,1H3
InChIKeyACPHWJQSEAMPPF-UHFFFAOYSA-N
XLogP1.92
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119989146
3-(2-pyrrolidin-1-ylsulfonylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120711765
1-(2-methylsulfanylphenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 120706058
3-(3-chloro-4-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120711784
methyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate
CID 119989607
3-(2-bromo-3-chlorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120711793
3-(2,4,5-trifluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 119989367
3-(2,4-difluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 115314201
3-(4-tert-butylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 119989478
N-methyl-1-(2-methylsulfanylphenyl)sulfonyl-N-phenylpiperidine-4-carboxamide
CID 16935033
3-naphthalen-2-ylsulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 119989319
1-(2-methylsulfanylphenyl)sulfonyl-N-phenylpiperidine-4-carboxamide
CID 16935009

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 3-(2-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane (CID 120711799) is 3-(2-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 3-(2-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 3-(2-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane is CSc1ccccc1S(=O)(=O)N1CCC2CCC(C1)N2.
What is the InChIKey of 3-(2-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is ACPHWJQSEAMPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S2/c1-19-13-4-2-3-5-14(13)20(17,18)16-9-8-11-6-7-12(10-16)15-11/h2-5,11-12,15H,6-10H2,1H3.
What are the key properties of 3-(2-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
3-(2-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 312.46 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 120711799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).