4-[[(1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile

C19H22N4O3S — CID 138597300

IUPAC4-[[(1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1[C@@H]2CC[C@H]1CC(Oc1ccc(C#N)cc1)C2
InChIInChI=1S/C19H22N4O3S/c1-12-19(13(2)22-21-12)27(24,25)23-15-5-6-16(23)10-18(9-15)26-17-7-3-14(11-20)4-8-17/h3-4,7-8,15-16,18H,5-6,9-10H2,1-2H3,(H,21,22)/t15-,16+,18?
InChIKeyUTFRYHIBMXQGTR-BYICEURKSA-N
MW386.48 g/mol
LogP2.66
Rot. Bonds4

About 4-[[(1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile

4-[[(1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile (PubChem CID 138597300) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is 4-[[(1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile.

Molecular Properties

Compound Name4-[[(1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile
PubChem CID138597300
Molecular FormulaC19H22N4O3S
Molecular Weight386.48 g/mol
Exact Mass386.14
IUPAC Name4-[[(1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1[C@@H]2CC[C@H]1CC(Oc1ccc(C#N)cc1)C2
InChIInChI=1S/C19H22N4O3S/c1-12-19(13(2)22-21-12)27(24,25)23-15-5-6-16(23)10-18(9-15)26-17-7-3-14(11-20)4-8-17/h3-4,7-8,15-16,18H,5-6,9-10H2,1-2H3,(H,21,22)/t15-,16+,18?
InChIKeyUTFRYHIBMXQGTR-BYICEURKSA-N
XLogP2.66
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile?
The IUPAC name of 4-[[(1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile (CID 138597300) is 4-[[(1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile.
What is the SMILES notation for 4-[[(1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile?
The canonical SMILES for 4-[[(1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile is Cc1n[nH]c(C)c1S(=O)(=O)N1[C@@H]2CC[C@H]1CC(Oc1ccc(C#N)cc1)C2.
What is the InChIKey of 4-[[(1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile?
The InChIKey is UTFRYHIBMXQGTR-BYICEURKSA-N. The full InChI is InChI=1S/C19H22N4O3S/c1-12-19(13(2)22-21-12)27(24,25)23-15-5-6-16(23)10-18(9-15)26-17-7-3-14(11-20)4-8-17/h3-4,7-8,15-16,18H,5-6,9-10H2,1-2H3,(H,21,22)/t15-,16+,18?.
What are the key properties of 4-[[(1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile?
4-[[(1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile has a molecular weight of 386.48 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile is sourced from PubChem (CID 138597300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).