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

C18H23N3O3S — CID 138597291

IUPAC(1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-phenoxy-8-azabicyclo[3.2.1]octane
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1[C@@H]2CC[C@H]1CC(Oc1ccccc1)C2
InChIInChI=1S/C18H23N3O3S/c1-12-18(13(2)20-19-12)25(22,23)21-14-8-9-15(21)11-17(10-14)24-16-6-4-3-5-7-16/h3-7,14-15,17H,8-11H2,1-2H3,(H,19,20)/t14-,15+,17?
InChIKeyDRZXJUOXGRJUHJ-FKEKPDDDSA-N
MW361.47 g/mol
LogP2.79
Rot. Bonds4

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

(1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-phenoxy-8-azabicyclo[3.2.1]octane (PubChem CID 138597291) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is (1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-phenoxy-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-phenoxy-8-azabicyclo[3.2.1]octane
PubChem CID138597291
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name(1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-phenoxy-8-azabicyclo[3.2.1]octane
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1[C@@H]2CC[C@H]1CC(Oc1ccccc1)C2
InChIInChI=1S/C18H23N3O3S/c1-12-18(13(2)20-19-12)25(22,23)21-14-8-9-15(21)11-17(10-14)24-16-6-4-3-5-7-16/h3-7,14-15,17H,8-11H2,1-2H3,(H,19,20)/t14-,15+,17?
InChIKeyDRZXJUOXGRJUHJ-FKEKPDDDSA-N
XLogP2.79
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-((3,5-Dimethyl-1H-pyrazol-4-yl)sulfonyl)-4-(2-fluorophenoxy)piperidine
CID 46981204
(1R,5S)-3-(4-butylphenoxy)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-8-azabicyclo[3.2.1]octane
CID 138596112
(1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-propoxyphenoxy)-8-azabicyclo[3.2.1]octane
CID 138597292
(1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-ethylphenoxy)-8-azabicyclo[3.2.1]octane
CID 138597294
(1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-[4-(3-methylbutyl)phenoxy]-8-azabicyclo[3.2.1]octane
CID 138597296
4-[[(1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile
CID 138597300
(1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(2-methylphenoxy)-8-azabicyclo[3.2.1]octane
CID 138597303
(1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-methoxyphenoxy)-8-azabicyclo[3.2.1]octane
CID 138597305
(1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-hexylphenoxy)-8-azabicyclo[3.2.1]octane
CID 138597307
(1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-[4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane
CID 138597310
(1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octane
CID 138597331
(1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-methylphenoxy)-8-azabicyclo[3.2.1]octane
CID 138597333

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-phenoxy-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-phenoxy-8-azabicyclo[3.2.1]octane (CID 138597291) is (1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-phenoxy-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-phenoxy-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-phenoxy-8-azabicyclo[3.2.1]octane is Cc1n[nH]c(C)c1S(=O)(=O)N1[C@@H]2CC[C@H]1CC(Oc1ccccc1)C2.
What is the InChIKey of (1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-phenoxy-8-azabicyclo[3.2.1]octane?
The InChIKey is DRZXJUOXGRJUHJ-FKEKPDDDSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-12-18(13(2)20-19-12)25(22,23)21-14-8-9-15(21)11-17(10-14)24-16-6-4-3-5-7-16/h3-7,14-15,17H,8-11H2,1-2H3,(H,19,20)/t14-,15+,17?.
What are the key properties of (1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-phenoxy-8-azabicyclo[3.2.1]octane?
(1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-phenoxy-8-azabicyclo[3.2.1]octane has a molecular weight of 361.47 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-phenoxy-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 138597291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).