6-[[8-(4-tert-butylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridine-3-carbonitrile

C23H27N3O3S — CID 25192692

IUPAC6-[[8-(4-tert-butylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridine-3-carbonitrile
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2C3CCC2CC(Oc2ccc(C#N)cn2)C3)cc1
InChIInChI=1S/C23H27N3O3S/c1-23(2,3)17-5-9-21(10-6-17)30(27,28)26-18-7-8-19(26)13-20(12-18)29-22-11-4-16(14-24)15-25-22/h4-6,9-11,15,18-20H,7-8,12-13H2,1-3H3
InChIKeyDWHVMHYSMJSJGL-UHFFFAOYSA-N
MW425.55 g/mol
LogP4.01
Rot. Bonds4

About 6-[[8-(4-tert-butylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridine-3-carbonitrile

6-[[8-(4-tert-butylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridine-3-carbonitrile (PubChem CID 25192692) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 6-[[8-(4-tert-butylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[8-(4-tert-butylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridine-3-carbonitrile
PubChem CID25192692
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name6-[[8-(4-tert-butylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridine-3-carbonitrile
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2C3CCC2CC(Oc2ccc(C#N)cn2)C3)cc1
InChIInChI=1S/C23H27N3O3S/c1-23(2,3)17-5-9-21(10-6-17)30(27,28)26-18-7-8-19(26)13-20(12-18)29-22-11-4-16(14-24)15-25-22/h4-6,9-11,15,18-20H,7-8,12-13H2,1-3H3
InChIKeyDWHVMHYSMJSJGL-UHFFFAOYSA-N
XLogP4.01
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[8-(4-tert-butylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridine-3-carbonitrile?
The IUPAC name of 6-[[8-(4-tert-butylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridine-3-carbonitrile (CID 25192692) is 6-[[8-(4-tert-butylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[[8-(4-tert-butylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridine-3-carbonitrile?
The canonical SMILES for 6-[[8-(4-tert-butylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridine-3-carbonitrile is CC(C)(C)c1ccc(S(=O)(=O)N2C3CCC2CC(Oc2ccc(C#N)cn2)C3)cc1.
What is the InChIKey of 6-[[8-(4-tert-butylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridine-3-carbonitrile?
The InChIKey is DWHVMHYSMJSJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-23(2,3)17-5-9-21(10-6-17)30(27,28)26-18-7-8-19(26)13-20(12-18)29-22-11-4-16(14-24)15-25-22/h4-6,9-11,15,18-20H,7-8,12-13H2,1-3H3.
What are the key properties of 6-[[8-(4-tert-butylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridine-3-carbonitrile?
6-[[8-(4-tert-butylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridine-3-carbonitrile has a molecular weight of 425.55 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[8-(4-tert-butylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridine-3-carbonitrile is sourced from PubChem (CID 25192692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).