(1S,5S)-3-(5-methoxy-2,4-dimethylphenyl)sulfonyl-6-methyl-3,6-diazabicyclo[3.2.2]nonane

C17H26N2O3S — CID 133129378

IUPAC(1S,5S)-3-(5-methoxy-2,4-dimethylphenyl)sulfonyl-6-methyl-3,6-diazabicyclo[3.2.2]nonane
SMILESCOc1cc(S(=O)(=O)N2C[C@H]3CC[C@@H](C2)N(C)C3)c(C)cc1C
InChIInChI=1S/C17H26N2O3S/c1-12-7-13(2)17(8-16(12)22-4)23(20,21)19-10-14-5-6-15(11-19)18(3)9-14/h7-8,14-15H,5-6,9-11H2,1-4H3/t14-,15-/m0/s1
InChIKeyUSXILYPSJREOBH-GJZGRUSLSA-N
MW338.47 g/mol
LogP2.03
Rot. Bonds3

About (1S,5S)-3-(5-methoxy-2,4-dimethylphenyl)sulfonyl-6-methyl-3,6-diazabicyclo[3.2.2]nonane

(1S,5S)-3-(5-methoxy-2,4-dimethylphenyl)sulfonyl-6-methyl-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 133129378) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is (1S,5S)-3-(5-methoxy-2,4-dimethylphenyl)sulfonyl-6-methyl-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1S,5S)-3-(5-methoxy-2,4-dimethylphenyl)sulfonyl-6-methyl-3,6-diazabicyclo[3.2.2]nonane
PubChem CID133129378
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Name(1S,5S)-3-(5-methoxy-2,4-dimethylphenyl)sulfonyl-6-methyl-3,6-diazabicyclo[3.2.2]nonane
SMILESCOc1cc(S(=O)(=O)N2C[C@H]3CC[C@@H](C2)N(C)C3)c(C)cc1C
InChIInChI=1S/C17H26N2O3S/c1-12-7-13(2)17(8-16(12)22-4)23(20,21)19-10-14-5-6-15(11-19)18(3)9-14/h7-8,14-15H,5-6,9-11H2,1-4H3/t14-,15-/m0/s1
InChIKeyUSXILYPSJREOBH-GJZGRUSLSA-N
XLogP2.03
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-(5-methoxy-2,4-dimethylphenyl)sulfonyl-6-methyl-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1S,5S)-3-(5-methoxy-2,4-dimethylphenyl)sulfonyl-6-methyl-3,6-diazabicyclo[3.2.2]nonane (CID 133129378) is (1S,5S)-3-(5-methoxy-2,4-dimethylphenyl)sulfonyl-6-methyl-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1S,5S)-3-(5-methoxy-2,4-dimethylphenyl)sulfonyl-6-methyl-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1S,5S)-3-(5-methoxy-2,4-dimethylphenyl)sulfonyl-6-methyl-3,6-diazabicyclo[3.2.2]nonane is COc1cc(S(=O)(=O)N2C[C@H]3CC[C@@H](C2)N(C)C3)c(C)cc1C.
What is the InChIKey of (1S,5S)-3-(5-methoxy-2,4-dimethylphenyl)sulfonyl-6-methyl-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is USXILYPSJREOBH-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-12-7-13(2)17(8-16(12)22-4)23(20,21)19-10-14-5-6-15(11-19)18(3)9-14/h7-8,14-15H,5-6,9-11H2,1-4H3/t14-,15-/m0/s1.
What are the key properties of (1S,5S)-3-(5-methoxy-2,4-dimethylphenyl)sulfonyl-6-methyl-3,6-diazabicyclo[3.2.2]nonane?
(1S,5S)-3-(5-methoxy-2,4-dimethylphenyl)sulfonyl-6-methyl-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 338.47 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-(5-methoxy-2,4-dimethylphenyl)sulfonyl-6-methyl-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 133129378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).