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

C24H27N3O3S — CID 138597330

IUPAC(1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-phenylphenoxy)-8-azabicyclo[3.2.1]octane
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1[C@@H]2CC[C@H]1CC(Oc1ccc(-c3ccccc3)cc1)C2
InChIInChI=1S/C24H27N3O3S/c1-16-24(17(2)26-25-16)31(28,29)27-20-10-11-21(27)15-23(14-20)30-22-12-8-19(9-13-22)18-6-4-3-5-7-18/h3-9,12-13,20-21,23H,10-11,14-15H2,1-2H3,(H,25,26)/t20-,21+,23?
InChIKeySYPQZJXCDWECHQ-TYABSZSSSA-N
MW437.57 g/mol
LogP4.46
Rot. Bonds5

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

(1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-phenylphenoxy)-8-azabicyclo[3.2.1]octane (PubChem CID 138597330) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is (1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-phenylphenoxy)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-phenylphenoxy)-8-azabicyclo[3.2.1]octane
PubChem CID138597330
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name(1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-phenylphenoxy)-8-azabicyclo[3.2.1]octane
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1[C@@H]2CC[C@H]1CC(Oc1ccc(-c3ccccc3)cc1)C2
InChIInChI=1S/C24H27N3O3S/c1-16-24(17(2)26-25-16)31(28,29)27-20-10-11-21(27)15-23(14-20)30-22-12-8-19(9-13-22)18-6-4-3-5-7-18/h3-9,12-13,20-21,23H,10-11,14-15H2,1-2H3,(H,25,26)/t20-,21+,23?
InChIKeySYPQZJXCDWECHQ-TYABSZSSSA-N
XLogP4.46
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.46
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
(1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-phenoxy-8-azabicyclo[3.2.1]octane
CID 138597291
(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

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-phenylphenoxy)-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-phenylphenoxy)-8-azabicyclo[3.2.1]octane (CID 138597330) is (1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-phenylphenoxy)-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-phenylphenoxy)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-phenylphenoxy)-8-azabicyclo[3.2.1]octane is Cc1n[nH]c(C)c1S(=O)(=O)N1[C@@H]2CC[C@H]1CC(Oc1ccc(-c3ccccc3)cc1)C2.
What is the InChIKey of (1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-phenylphenoxy)-8-azabicyclo[3.2.1]octane?
The InChIKey is SYPQZJXCDWECHQ-TYABSZSSSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-16-24(17(2)26-25-16)31(28,29)27-20-10-11-21(27)15-23(14-20)30-22-12-8-19(9-13-22)18-6-4-3-5-7-18/h3-9,12-13,20-21,23H,10-11,14-15H2,1-2H3,(H,25,26)/t20-,21+,23?.
What are the key properties of (1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-phenylphenoxy)-8-azabicyclo[3.2.1]octane?
(1S,5R)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-phenylphenoxy)-8-azabicyclo[3.2.1]octane has a molecular weight of 437.57 g/mol, XLogP of 4.46, 5 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-phenylphenoxy)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 138597330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).