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

C24H35N3O3S — CID 138597307

IUPAC(1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-hexylphenoxy)-8-azabicyclo[3.2.1]octane
SMILESCCCCCCc1ccc(OC2C[C@H]3CC[C@@H](C2)N3S(=O)(=O)c2c(C)n[nH]c2C)cc1
InChIInChI=1S/C24H35N3O3S/c1-4-5-6-7-8-19-9-13-22(14-10-19)30-23-15-20-11-12-21(16-23)27(20)31(28,29)24-17(2)25-26-18(24)3/h9-10,13-14,20-21,23H,4-8,11-12,15-16H2,1-3H3,(H,25,26)/t20-,21+,23?
InChIKeyFDPAIMQLDJXGIZ-TYABSZSSSA-N
MW445.63 g/mol
LogP4.91
Rot. Bonds9

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

(1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-hexylphenoxy)-8-azabicyclo[3.2.1]octane (PubChem CID 138597307) has the molecular formula C24H35N3O3S and a molecular weight of 445.63 g/mol. Its IUPAC name is (1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-hexylphenoxy)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-hexylphenoxy)-8-azabicyclo[3.2.1]octane
PubChem CID138597307
Molecular FormulaC24H35N3O3S
Molecular Weight445.63 g/mol
Exact Mass445.24
IUPAC Name(1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-hexylphenoxy)-8-azabicyclo[3.2.1]octane
SMILESCCCCCCc1ccc(OC2C[C@H]3CC[C@@H](C2)N3S(=O)(=O)c2c(C)n[nH]c2C)cc1
InChIInChI=1S/C24H35N3O3S/c1-4-5-6-7-8-19-9-13-22(14-10-19)30-23-15-20-11-12-21(16-23)27(20)31(28,29)24-17(2)25-26-18(24)3/h9-10,13-14,20-21,23H,4-8,11-12,15-16H2,1-3H3,(H,25,26)/t20-,21+,23?
InChIKeyFDPAIMQLDJXGIZ-TYABSZSSSA-N
XLogP4.91
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.63
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-hexylphenoxy)-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-hexylphenoxy)-8-azabicyclo[3.2.1]octane (CID 138597307) is (1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-hexylphenoxy)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-hexylphenoxy)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-hexylphenoxy)-8-azabicyclo[3.2.1]octane is CCCCCCc1ccc(OC2C[C@H]3CC[C@@H](C2)N3S(=O)(=O)c2c(C)n[nH]c2C)cc1.
What is the InChIKey of (1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-hexylphenoxy)-8-azabicyclo[3.2.1]octane?
The InChIKey is FDPAIMQLDJXGIZ-TYABSZSSSA-N. The full InChI is InChI=1S/C24H35N3O3S/c1-4-5-6-7-8-19-9-13-22(14-10-19)30-23-15-20-11-12-21(16-23)27(20)31(28,29)24-17(2)25-26-18(24)3/h9-10,13-14,20-21,23H,4-8,11-12,15-16H2,1-3H3,(H,25,26)/t20-,21+,23?.
What are the key properties of (1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-hexylphenoxy)-8-azabicyclo[3.2.1]octane?
(1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-hexylphenoxy)-8-azabicyclo[3.2.1]octane has a molecular weight of 445.63 g/mol, XLogP of 4.91, 9 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-(4-hexylphenoxy)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 138597307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).