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

C18H22FN3O3S — CID 138597331

IUPAC(1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octane
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1[C@@H]2CC[C@H]1CC(Oc1ccc(F)cc1)C2
InChIInChI=1S/C18H22FN3O3S/c1-11-18(12(2)21-20-11)26(23,24)22-14-5-6-15(22)10-17(9-14)25-16-7-3-13(19)4-8-16/h3-4,7-8,14-15,17H,5-6,9-10H2,1-2H3,(H,20,21)/t14-,15+,17?
InChIKeyNPUDIGSRMLAEEY-FKEKPDDDSA-N
MW379.46 g/mol
LogP2.93
Rot. Bonds4

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

(1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octane (PubChem CID 138597331) has the molecular formula C18H22FN3O3S and a molecular weight of 379.46 g/mol. Its IUPAC name is (1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octane
PubChem CID138597331
Molecular FormulaC18H22FN3O3S
Molecular Weight379.46 g/mol
Exact Mass379.14
IUPAC Name(1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octane
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1[C@@H]2CC[C@H]1CC(Oc1ccc(F)cc1)C2
InChIInChI=1S/C18H22FN3O3S/c1-11-18(12(2)21-20-11)26(23,24)22-14-5-6-15(22)10-17(9-14)25-16-7-3-13(19)4-8-16/h3-4,7-8,14-15,17H,5-6,9-10H2,1-2H3,(H,20,21)/t14-,15+,17?
InChIKeyNPUDIGSRMLAEEY-FKEKPDDDSA-N
XLogP2.93
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octane (CID 138597331) is (1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octane is Cc1n[nH]c(C)c1S(=O)(=O)N1[C@@H]2CC[C@H]1CC(Oc1ccc(F)cc1)C2.
What is the InChIKey of (1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octane?
The InChIKey is NPUDIGSRMLAEEY-FKEKPDDDSA-N. The full InChI is InChI=1S/C18H22FN3O3S/c1-11-18(12(2)21-20-11)26(23,24)22-14-5-6-15(22)10-17(9-14)25-16-7-3-13(19)4-8-16/h3-4,7-8,14-15,17H,5-6,9-10H2,1-2H3,(H,20,21)/t14-,15+,17?.
What are the key properties of (1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octane?
(1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octane has a molecular weight of 379.46 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 138597331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).