(1R,5S)-3-(4-methoxyphenyl)sulfonyl-9-piperidin-1-yl-3-azabicyclo[3.3.1]nonane

C20H30N2O3S — CID 51596402

IUPAC(1R,5S)-3-(4-methoxyphenyl)sulfonyl-9-piperidin-1-yl-3-azabicyclo[3.3.1]nonane
SMILESCOc1ccc(S(=O)(=O)N2C[C@H]3CCC[C@@H](C2)C3N2CCCCC2)cc1
InChIInChI=1S/C20H30N2O3S/c1-25-18-8-10-19(11-9-18)26(23,24)22-14-16-6-5-7-17(15-22)20(16)21-12-3-2-4-13-21/h8-11,16-17,20H,2-7,12-15H2,1H3/t16-,17+,20?
InChIKeyCAGDCRCNGWPSHF-XEWABKELSA-N
MW378.54 g/mol
LogP2.97
Rot. Bonds4

About (1R,5S)-3-(4-methoxyphenyl)sulfonyl-9-piperidin-1-yl-3-azabicyclo[3.3.1]nonane

(1R,5S)-3-(4-methoxyphenyl)sulfonyl-9-piperidin-1-yl-3-azabicyclo[3.3.1]nonane (PubChem CID 51596402) has the molecular formula C20H30N2O3S and a molecular weight of 378.54 g/mol. Its IUPAC name is (1R,5S)-3-(4-methoxyphenyl)sulfonyl-9-piperidin-1-yl-3-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name(1R,5S)-3-(4-methoxyphenyl)sulfonyl-9-piperidin-1-yl-3-azabicyclo[3.3.1]nonane
PubChem CID51596402
Molecular FormulaC20H30N2O3S
Molecular Weight378.54 g/mol
Exact Mass378.20
IUPAC Name(1R,5S)-3-(4-methoxyphenyl)sulfonyl-9-piperidin-1-yl-3-azabicyclo[3.3.1]nonane
SMILESCOc1ccc(S(=O)(=O)N2C[C@H]3CCC[C@@H](C2)C3N2CCCCC2)cc1
InChIInChI=1S/C20H30N2O3S/c1-25-18-8-10-19(11-9-18)26(23,24)22-14-16-6-5-7-17(15-22)20(16)21-12-3-2-4-13-21/h8-11,16-17,20H,2-7,12-15H2,1H3/t16-,17+,20?
InChIKeyCAGDCRCNGWPSHF-XEWABKELSA-N
XLogP2.97
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,5S)-3-(4-methoxyphenyl)sulfonyl-9-piperidin-1-yl-3-azabicyclo[3.3.1]nonane with MolForge

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Related Compounds

(1R,5R)-3-(4-fluorophenyl)sulfonyl-9-piperidin-1-yl-3-azabicyclo[3.3.1]nonane
CID 98137723
3-[(4-methoxyphenyl)methyl]-9-piperidin-1-yl-3-azabicyclo[3.3.1]nonane
CID 110223932
[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 2931612
methyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 78913202
1-[(3R)-3-[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 9326800
4-(4-methoxyphenyl)sulfonyl-2,6-dimethylmorpholine
CID 2851611
8-(4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]octane
CID 147806045
3-(methoxymethyl)-1-(4-methoxyphenyl)sulfonylpiperidine
CID 121092316
1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl chloride
CID 42281716
methyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 737721
(cyclohexylamino) 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 87924630
[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanamine
CID 55210776

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-(4-methoxyphenyl)sulfonyl-9-piperidin-1-yl-3-azabicyclo[3.3.1]nonane?
The IUPAC name of (1R,5S)-3-(4-methoxyphenyl)sulfonyl-9-piperidin-1-yl-3-azabicyclo[3.3.1]nonane (CID 51596402) is (1R,5S)-3-(4-methoxyphenyl)sulfonyl-9-piperidin-1-yl-3-azabicyclo[3.3.1]nonane.
What is the SMILES notation for (1R,5S)-3-(4-methoxyphenyl)sulfonyl-9-piperidin-1-yl-3-azabicyclo[3.3.1]nonane?
The canonical SMILES for (1R,5S)-3-(4-methoxyphenyl)sulfonyl-9-piperidin-1-yl-3-azabicyclo[3.3.1]nonane is COc1ccc(S(=O)(=O)N2C[C@H]3CCC[C@@H](C2)C3N2CCCCC2)cc1.
What is the InChIKey of (1R,5S)-3-(4-methoxyphenyl)sulfonyl-9-piperidin-1-yl-3-azabicyclo[3.3.1]nonane?
The InChIKey is CAGDCRCNGWPSHF-XEWABKELSA-N. The full InChI is InChI=1S/C20H30N2O3S/c1-25-18-8-10-19(11-9-18)26(23,24)22-14-16-6-5-7-17(15-22)20(16)21-12-3-2-4-13-21/h8-11,16-17,20H,2-7,12-15H2,1H3/t16-,17+,20?.
What are the key properties of (1R,5S)-3-(4-methoxyphenyl)sulfonyl-9-piperidin-1-yl-3-azabicyclo[3.3.1]nonane?
(1R,5S)-3-(4-methoxyphenyl)sulfonyl-9-piperidin-1-yl-3-azabicyclo[3.3.1]nonane has a molecular weight of 378.54 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-(4-methoxyphenyl)sulfonyl-9-piperidin-1-yl-3-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 51596402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).