3-(4-methylphenyl)sulfonyl-1,3,5-triazabicyclo[3.2.1]octane

C12H17N3O2S — CID 653810

IUPAC3-(4-methylphenyl)sulfonyl-1,3,5-triazabicyclo[3.2.1]octane
SMILESCc1ccc(S(=O)(=O)N2CN3CCN(C3)C2)cc1
InChIInChI=1S/C12H17N3O2S/c1-11-2-4-12(5-3-11)18(16,17)15-9-13-6-7-14(8-13)10-15/h2-5H,6-10H2,1H3
InChIKeyBFESJBSHENEDQD-UHFFFAOYSA-N
MW267.35 g/mol
LogP0.49
Rot. Bonds2

About 3-(4-methylphenyl)sulfonyl-1,3,5-triazabicyclo[3.2.1]octane

3-(4-methylphenyl)sulfonyl-1,3,5-triazabicyclo[3.2.1]octane (PubChem CID 653810) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfonyl-1,3,5-triazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfonyl-1,3,5-triazabicyclo[3.2.1]octane
PubChem CID653810
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name3-(4-methylphenyl)sulfonyl-1,3,5-triazabicyclo[3.2.1]octane
SMILESCc1ccc(S(=O)(=O)N2CN3CCN(C3)C2)cc1
InChIInChI=1S/C12H17N3O2S/c1-11-2-4-12(5-3-11)18(16,17)15-9-13-6-7-14(8-13)10-15/h2-5H,6-10H2,1H3
InChIKeyBFESJBSHENEDQD-UHFFFAOYSA-N
XLogP0.49
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfonyl-1,3,5-triazabicyclo[3.2.1]octane?
The IUPAC name of 3-(4-methylphenyl)sulfonyl-1,3,5-triazabicyclo[3.2.1]octane (CID 653810) is 3-(4-methylphenyl)sulfonyl-1,3,5-triazabicyclo[3.2.1]octane.
What is the SMILES notation for 3-(4-methylphenyl)sulfonyl-1,3,5-triazabicyclo[3.2.1]octane?
The canonical SMILES for 3-(4-methylphenyl)sulfonyl-1,3,5-triazabicyclo[3.2.1]octane is Cc1ccc(S(=O)(=O)N2CN3CCN(C3)C2)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfonyl-1,3,5-triazabicyclo[3.2.1]octane?
The InChIKey is BFESJBSHENEDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-11-2-4-12(5-3-11)18(16,17)15-9-13-6-7-14(8-13)10-15/h2-5H,6-10H2,1H3.
What are the key properties of 3-(4-methylphenyl)sulfonyl-1,3,5-triazabicyclo[3.2.1]octane?
3-(4-methylphenyl)sulfonyl-1,3,5-triazabicyclo[3.2.1]octane has a molecular weight of 267.35 g/mol, XLogP of 0.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfonyl-1,3,5-triazabicyclo[3.2.1]octane is sourced from PubChem (CID 653810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).