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

C18H19ClN2O3S — CID 129357632

IUPAC(1S,5S)-8-(2-chlorophenyl)sulfonyl-3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octane
SMILESO=S(=O)(c1ccccc1Cl)N1[C@H]2CC[C@H]1CC(Oc1cccnc1)C2
InChIInChI=1S/C18H19ClN2O3S/c19-17-5-1-2-6-18(17)25(22,23)21-13-7-8-14(21)11-16(10-13)24-15-4-3-9-20-12-15/h1-6,9,12-14,16H,7-8,10-11H2/t13-,14-/m0/s1
InChIKeyTZXJAVIQJSMAJT-KBPBESRZSA-N
MW378.88 g/mol
LogP3.50
Rot. Bonds4

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

(1S,5S)-8-(2-chlorophenyl)sulfonyl-3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octane (PubChem CID 129357632) has the molecular formula C18H19ClN2O3S and a molecular weight of 378.88 g/mol. Its IUPAC name is (1S,5S)-8-(2-chlorophenyl)sulfonyl-3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5S)-8-(2-chlorophenyl)sulfonyl-3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octane
PubChem CID129357632
Molecular FormulaC18H19ClN2O3S
Molecular Weight378.88 g/mol
Exact Mass378.08
IUPAC Name(1S,5S)-8-(2-chlorophenyl)sulfonyl-3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octane
SMILESO=S(=O)(c1ccccc1Cl)N1[C@H]2CC[C@H]1CC(Oc1cccnc1)C2
InChIInChI=1S/C18H19ClN2O3S/c19-17-5-1-2-6-18(17)25(22,23)21-13-7-8-14(21)11-16(10-13)24-15-4-3-9-20-12-15/h1-6,9,12-14,16H,7-8,10-11H2/t13-,14-/m0/s1
InChIKeyTZXJAVIQJSMAJT-KBPBESRZSA-N
XLogP3.50
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
8-(3-methylphenyl)sulfonyl-3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octane
CID 121186224
(1S,5S)-3-pyridin-3-yloxy-8-(2,3,5,6-tetramethylphenyl)sulfonyl-8-azabicyclo[3.2.1]octane
CID 129357348
(1R,5S)-8-[(3-chloro-4-pyridinyl)sulfonyl]-3-methoxy-8-azabicyclo[3.2.1]octane
CID 167989378
phenyl (1S,5S)-3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 129357029
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
1-[4-(3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidin-1-yl]ethanone
CID 121186032
8-(3-chloro-4-methylphenyl)sulfonyl-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane
CID 121186748
2-(4-chlorophenyl)-1-(3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 121185901
pyridin-2-yl-(3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 121185862

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-8-(2-chlorophenyl)sulfonyl-3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1S,5S)-8-(2-chlorophenyl)sulfonyl-3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octane (CID 129357632) is (1S,5S)-8-(2-chlorophenyl)sulfonyl-3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5S)-8-(2-chlorophenyl)sulfonyl-3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5S)-8-(2-chlorophenyl)sulfonyl-3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octane is O=S(=O)(c1ccccc1Cl)N1[C@H]2CC[C@H]1CC(Oc1cccnc1)C2.
What is the InChIKey of (1S,5S)-8-(2-chlorophenyl)sulfonyl-3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octane?
The InChIKey is TZXJAVIQJSMAJT-KBPBESRZSA-N. The full InChI is InChI=1S/C18H19ClN2O3S/c19-17-5-1-2-6-18(17)25(22,23)21-13-7-8-14(21)11-16(10-13)24-15-4-3-9-20-12-15/h1-6,9,12-14,16H,7-8,10-11H2/t13-,14-/m0/s1.
What are the key properties of (1S,5S)-8-(2-chlorophenyl)sulfonyl-3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octane?
(1S,5S)-8-(2-chlorophenyl)sulfonyl-3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octane has a molecular weight of 378.88 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-8-(2-chlorophenyl)sulfonyl-3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 129357632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).