(1R,4S,7R)-7-methoxy-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane

C14H19NO3S — CID 124547473

IUPAC(1R,4S,7R)-7-methoxy-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane
SMILESCO[C@@H]1[C@H]2CC[C@H]1N(S(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C14H19NO3S/c1-10-3-6-12(7-4-10)19(16,17)15-9-11-5-8-13(15)14(11)18-2/h3-4,6-7,11,13-14H,5,8-9H2,1-2H3/t11-,13+,14+/m0/s1
InChIKeyLYNMWYPHAJNEAI-IACUBPJLSA-N
MW281.38 g/mol
LogP1.79
Rot. Bonds3

About (1R,4S,7R)-7-methoxy-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane

(1R,4S,7R)-7-methoxy-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane (PubChem CID 124547473) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is (1R,4S,7R)-7-methoxy-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,4S,7R)-7-methoxy-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane
PubChem CID124547473
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name(1R,4S,7R)-7-methoxy-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane
SMILESCO[C@@H]1[C@H]2CC[C@H]1N(S(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C14H19NO3S/c1-10-3-6-12(7-4-10)19(16,17)15-9-11-5-8-13(15)14(11)18-2/h3-4,6-7,11,13-14H,5,8-9H2,1-2H3/t11-,13+,14+/m0/s1
InChIKeyLYNMWYPHAJNEAI-IACUBPJLSA-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

Analyze (1R,4S,7R)-7-methoxy-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane with MolForge

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Related Compounds

(1S,4R,7R)-7-(cyclopropylmethoxy)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane
CID 124816029
(1R,4S,7R)-7-ethoxy-2-(4-methoxyphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane
CID 124799858
7-methoxy-2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.1]heptane
CID 131642440
(1S,3S,4R,6R)-3,4-dibromo-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.2.0]octane
CID 124525352
3-methoxy-1-(4-methylphenyl)sulfonylpyrrolidine
CID 108781063
(7aR,11aR)-1,4,7-tris-(4-methylphenyl)sulfonyl-2,3,5,6,7a,8,9,10,11,11a-decahydrobenzo[b][1,4,7]triazonine
CID 101249934
(2R,5R)-5-methoxy-2-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidine
CID 23269472
2,5-bis-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[4.1.0]heptane
CID 13108226
2-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 151276711
3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
5-methoxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 135051669

Frequently Asked Questions

What is the IUPAC name of (1R,4S,7R)-7-methoxy-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane?
The IUPAC name of (1R,4S,7R)-7-methoxy-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane (CID 124547473) is (1R,4S,7R)-7-methoxy-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,4S,7R)-7-methoxy-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,4S,7R)-7-methoxy-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane is CO[C@@H]1[C@H]2CC[C@H]1N(S(=O)(=O)c1ccc(C)cc1)C2.
What is the InChIKey of (1R,4S,7R)-7-methoxy-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane?
The InChIKey is LYNMWYPHAJNEAI-IACUBPJLSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-10-3-6-12(7-4-10)19(16,17)15-9-11-5-8-13(15)14(11)18-2/h3-4,6-7,11,13-14H,5,8-9H2,1-2H3/t11-,13+,14+/m0/s1.
What are the key properties of (1R,4S,7R)-7-methoxy-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane?
(1R,4S,7R)-7-methoxy-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]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 (1R,4S,7R)-7-methoxy-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 124547473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).