8-(5-chloro-2-methylphenyl)sulfonyl-3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octane

C19H21ClN2O3S — CID 121186250

IUPAC8-(5-chloro-2-methylphenyl)sulfonyl-3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octane
SMILESCc1ccc(Cl)cc1S(=O)(=O)N1C2CCC1CC(Oc1cccnc1)C2
InChIInChI=1S/C19H21ClN2O3S/c1-13-4-5-14(20)9-19(13)26(23,24)22-15-6-7-16(22)11-18(10-15)25-17-3-2-8-21-12-17/h2-5,8-9,12,15-16,18H,6-7,10-11H2,1H3
InChIKeyJCGSFJVPYAKCHW-UHFFFAOYSA-N
MW392.91 g/mol
LogP3.81
Rot. Bonds4

About 8-(5-chloro-2-methylphenyl)sulfonyl-3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octane

8-(5-chloro-2-methylphenyl)sulfonyl-3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octane (PubChem CID 121186250) has the molecular formula C19H21ClN2O3S and a molecular weight of 392.91 g/mol. Its IUPAC name is 8-(5-chloro-2-methylphenyl)sulfonyl-3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name8-(5-chloro-2-methylphenyl)sulfonyl-3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octane
PubChem CID121186250
Molecular FormulaC19H21ClN2O3S
Molecular Weight392.91 g/mol
Exact Mass392.10
IUPAC Name8-(5-chloro-2-methylphenyl)sulfonyl-3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octane
SMILESCc1ccc(Cl)cc1S(=O)(=O)N1C2CCC1CC(Oc1cccnc1)C2
InChIInChI=1S/C19H21ClN2O3S/c1-13-4-5-14(20)9-19(13)26(23,24)22-15-6-7-16(22)11-18(10-15)25-17-3-2-8-21-12-17/h2-5,8-9,12,15-16,18H,6-7,10-11H2,1H3
InChIKeyJCGSFJVPYAKCHW-UHFFFAOYSA-N
XLogP3.81
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.91
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(5-chloro-2-methylphenyl)sulfonyl-3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octane?
The IUPAC name of 8-(5-chloro-2-methylphenyl)sulfonyl-3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octane (CID 121186250) is 8-(5-chloro-2-methylphenyl)sulfonyl-3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 8-(5-chloro-2-methylphenyl)sulfonyl-3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 8-(5-chloro-2-methylphenyl)sulfonyl-3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octane is Cc1ccc(Cl)cc1S(=O)(=O)N1C2CCC1CC(Oc1cccnc1)C2.
What is the InChIKey of 8-(5-chloro-2-methylphenyl)sulfonyl-3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octane?
The InChIKey is JCGSFJVPYAKCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O3S/c1-13-4-5-14(20)9-19(13)26(23,24)22-15-6-7-16(22)11-18(10-15)25-17-3-2-8-21-12-17/h2-5,8-9,12,15-16,18H,6-7,10-11H2,1H3.
What are the key properties of 8-(5-chloro-2-methylphenyl)sulfonyl-3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octane?
8-(5-chloro-2-methylphenyl)sulfonyl-3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octane has a molecular weight of 392.91 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-chloro-2-methylphenyl)sulfonyl-3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 121186250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).