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

C20H27N3O3S — CID 138597294

IUPAC(1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-ethylphenoxy)-8-azabicyclo[3.2.1]octane
SMILESCCc1ccc(OC2C[C@H]3CC[C@@H](C2)N3S(=O)(=O)c2c(C)n[nH]c2C)cc1
InChIInChI=1S/C20H27N3O3S/c1-4-15-5-9-18(10-6-15)26-19-11-16-7-8-17(12-19)23(16)27(24,25)20-13(2)21-22-14(20)3/h5-6,9-10,16-17,19H,4,7-8,11-12H2,1-3H3,(H,21,22)/t16-,17+,19?
InChIKeyYTHCMRBBMNEKEX-JJTKIYQPSA-N
MW389.52 g/mol
LogP3.35
Rot. Bonds5

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

(1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-ethylphenoxy)-8-azabicyclo[3.2.1]octane (PubChem CID 138597294) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is (1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-ethylphenoxy)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-ethylphenoxy)-8-azabicyclo[3.2.1]octane
PubChem CID138597294
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Name(1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-ethylphenoxy)-8-azabicyclo[3.2.1]octane
SMILESCCc1ccc(OC2C[C@H]3CC[C@@H](C2)N3S(=O)(=O)c2c(C)n[nH]c2C)cc1
InChIInChI=1S/C20H27N3O3S/c1-4-15-5-9-18(10-6-15)26-19-11-16-7-8-17(12-19)23(16)27(24,25)20-13(2)21-22-14(20)3/h5-6,9-10,16-17,19H,4,7-8,11-12H2,1-3H3,(H,21,22)/t16-,17+,19?
InChIKeyYTHCMRBBMNEKEX-JJTKIYQPSA-N
XLogP3.35
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-ethylphenoxy)-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-ethylphenoxy)-8-azabicyclo[3.2.1]octane (CID 138597294) is (1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-ethylphenoxy)-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-ethylphenoxy)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-ethylphenoxy)-8-azabicyclo[3.2.1]octane is CCc1ccc(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-ethylphenoxy)-8-azabicyclo[3.2.1]octane?
The InChIKey is YTHCMRBBMNEKEX-JJTKIYQPSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-4-15-5-9-18(10-6-15)26-19-11-16-7-8-17(12-19)23(16)27(24,25)20-13(2)21-22-14(20)3/h5-6,9-10,16-17,19H,4,7-8,11-12H2,1-3H3,(H,21,22)/t16-,17+,19?.
What are the key properties of (1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-ethylphenoxy)-8-azabicyclo[3.2.1]octane?
(1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(4-ethylphenoxy)-8-azabicyclo[3.2.1]octane has a molecular weight of 389.52 g/mol, XLogP of 3.35, 5 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-ethylphenoxy)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 138597294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).