1-methoxy-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.1]heptane

C14H19NO3S — CID 167731839

IUPAC1-methoxy-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.1]heptane
SMILESCOC12CC(CN(S(=O)(=O)c3ccc(C)cc3)C1)C2
InChIInChI=1S/C14H19NO3S/c1-11-3-5-13(6-4-11)19(16,17)15-9-12-7-14(8-12,10-15)18-2/h3-6,12H,7-10H2,1-2H3
InChIKeySWCXERQGZIMHBB-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.79
Rot. Bonds3

About 1-methoxy-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.1]heptane

1-methoxy-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.1]heptane (PubChem CID 167731839) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 1-methoxy-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name1-methoxy-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.1]heptane
PubChem CID167731839
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name1-methoxy-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.1]heptane
SMILESCOC12CC(CN(S(=O)(=O)c3ccc(C)cc3)C1)C2
InChIInChI=1S/C14H19NO3S/c1-11-3-5-13(6-4-11)19(16,17)15-9-12-7-14(8-12,10-15)18-2/h3-6,12H,7-10H2,1-2H3
InChIKeySWCXERQGZIMHBB-UHFFFAOYSA-N
XLogP1.79
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.1]heptane?
The IUPAC name of 1-methoxy-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.1]heptane (CID 167731839) is 1-methoxy-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.1]heptane.
What is the SMILES notation for 1-methoxy-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.1]heptane?
The canonical SMILES for 1-methoxy-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.1]heptane is COC12CC(CN(S(=O)(=O)c3ccc(C)cc3)C1)C2.
What is the InChIKey of 1-methoxy-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.1]heptane?
The InChIKey is SWCXERQGZIMHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-11-3-5-13(6-4-11)19(16,17)15-9-12-7-14(8-12,10-15)18-2/h3-6,12H,7-10H2,1-2H3.
What are the key properties of 1-methoxy-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.1]heptane?
1-methoxy-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.1]heptane has a molecular weight of 281.38 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.1]heptane is sourced from PubChem (CID 167731839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).