(1S,5S)-3-pyridin-3-yloxy-8-(2,3,5,6-tetramethylphenyl)sulfonyl-8-azabicyclo[3.2.1]octane

C22H28N2O3S — CID 129357348

IUPAC(1S,5S)-3-pyridin-3-yloxy-8-(2,3,5,6-tetramethylphenyl)sulfonyl-8-azabicyclo[3.2.1]octane
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2[C@H]3CC[C@H]2CC(Oc2cccnc2)C3)c1C
InChIInChI=1S/C22H28N2O3S/c1-14-10-15(2)17(4)22(16(14)3)28(25,26)24-18-7-8-19(24)12-21(11-18)27-20-6-5-9-23-13-20/h5-6,9-10,13,18-19,21H,7-8,11-12H2,1-4H3/t18-,19-/m0/s1
InChIKeyPRAKLZJWQCKLBU-OALUTQOASA-N
MW400.54 g/mol
LogP4.08
Rot. Bonds4

About (1S,5S)-3-pyridin-3-yloxy-8-(2,3,5,6-tetramethylphenyl)sulfonyl-8-azabicyclo[3.2.1]octane

(1S,5S)-3-pyridin-3-yloxy-8-(2,3,5,6-tetramethylphenyl)sulfonyl-8-azabicyclo[3.2.1]octane (PubChem CID 129357348) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is (1S,5S)-3-pyridin-3-yloxy-8-(2,3,5,6-tetramethylphenyl)sulfonyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5S)-3-pyridin-3-yloxy-8-(2,3,5,6-tetramethylphenyl)sulfonyl-8-azabicyclo[3.2.1]octane
PubChem CID129357348
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name(1S,5S)-3-pyridin-3-yloxy-8-(2,3,5,6-tetramethylphenyl)sulfonyl-8-azabicyclo[3.2.1]octane
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2[C@H]3CC[C@H]2CC(Oc2cccnc2)C3)c1C
InChIInChI=1S/C22H28N2O3S/c1-14-10-15(2)17(4)22(16(14)3)28(25,26)24-18-7-8-19(24)12-21(11-18)27-20-6-5-9-23-13-20/h5-6,9-10,13,18-19,21H,7-8,11-12H2,1-4H3/t18-,19-/m0/s1
InChIKeyPRAKLZJWQCKLBU-OALUTQOASA-N
XLogP4.08
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,5S)-3-pyridin-3-yloxy-8-(2,3,5,6-tetramethylphenyl)sulfonyl-8-azabicyclo[3.2.1]octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-(3-methylphenyl)sulfonyl-3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octane
CID 121186224
8-(5-chloro-2-methylphenyl)sulfonyl-3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octane
CID 121186250
8-naphthalen-2-ylsulfonyl-3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octane
CID 121186274
(1S,5S)-8-(2-chlorophenyl)sulfonyl-3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octane
CID 129357632
2-methoxy-5-[(3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]benzamide
CID 121186296
8-(4-ethoxy-3-fluorophenyl)sulfonyl-3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octane
CID 121186259
8-(3-chloro-4-methylphenyl)sulfonyl-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane
CID 121186748
3-pyridin-2-yloxy-8-(2,4,6-trimethylphenyl)sulfonyl-8-azabicyclo[3.2.1]octane
CID 121195689
(5-methylpyrazin-2-yl)-(3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 119103729
2-(3-methylphenyl)-1-(3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 121185876
phenyl (1S,5S)-3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 129357029
8-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane
CID 121186812

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-pyridin-3-yloxy-8-(2,3,5,6-tetramethylphenyl)sulfonyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1S,5S)-3-pyridin-3-yloxy-8-(2,3,5,6-tetramethylphenyl)sulfonyl-8-azabicyclo[3.2.1]octane (CID 129357348) is (1S,5S)-3-pyridin-3-yloxy-8-(2,3,5,6-tetramethylphenyl)sulfonyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5S)-3-pyridin-3-yloxy-8-(2,3,5,6-tetramethylphenyl)sulfonyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5S)-3-pyridin-3-yloxy-8-(2,3,5,6-tetramethylphenyl)sulfonyl-8-azabicyclo[3.2.1]octane is Cc1cc(C)c(C)c(S(=O)(=O)N2[C@H]3CC[C@H]2CC(Oc2cccnc2)C3)c1C.
What is the InChIKey of (1S,5S)-3-pyridin-3-yloxy-8-(2,3,5,6-tetramethylphenyl)sulfonyl-8-azabicyclo[3.2.1]octane?
The InChIKey is PRAKLZJWQCKLBU-OALUTQOASA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-14-10-15(2)17(4)22(16(14)3)28(25,26)24-18-7-8-19(24)12-21(11-18)27-20-6-5-9-23-13-20/h5-6,9-10,13,18-19,21H,7-8,11-12H2,1-4H3/t18-,19-/m0/s1.
What are the key properties of (1S,5S)-3-pyridin-3-yloxy-8-(2,3,5,6-tetramethylphenyl)sulfonyl-8-azabicyclo[3.2.1]octane?
(1S,5S)-3-pyridin-3-yloxy-8-(2,3,5,6-tetramethylphenyl)sulfonyl-8-azabicyclo[3.2.1]octane has a molecular weight of 400.54 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-pyridin-3-yloxy-8-(2,3,5,6-tetramethylphenyl)sulfonyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 129357348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).