3-methoxy-8-[4-(3-methylphenyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octane

C21H25NO3S — CID 122255628

IUPAC3-methoxy-8-[4-(3-methylphenyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octane
SMILESCOC1CC2CCC(C1)N2S(=O)(=O)c1ccc(-c2cccc(C)c2)cc1
InChIInChI=1S/C21H25NO3S/c1-15-4-3-5-17(12-15)16-6-10-21(11-7-16)26(23,24)22-18-8-9-19(22)14-20(13-18)25-2/h3-7,10-12,18-20H,8-9,13-14H2,1-2H3
InChIKeyZACCTXDHTOMPDY-UHFFFAOYSA-N
MW371.50 g/mol
LogP3.99
Rot. Bonds4

About 3-methoxy-8-[4-(3-methylphenyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octane

3-methoxy-8-[4-(3-methylphenyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octane (PubChem CID 122255628) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is 3-methoxy-8-[4-(3-methylphenyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-methoxy-8-[4-(3-methylphenyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octane
PubChem CID122255628
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Name3-methoxy-8-[4-(3-methylphenyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octane
SMILESCOC1CC2CCC(C1)N2S(=O)(=O)c1ccc(-c2cccc(C)c2)cc1
InChIInChI=1S/C21H25NO3S/c1-15-4-3-5-17(12-15)16-6-10-21(11-7-16)26(23,24)22-18-8-9-19(22)14-20(13-18)25-2/h3-7,10-12,18-20H,8-9,13-14H2,1-2H3
InChIKeyZACCTXDHTOMPDY-UHFFFAOYSA-N
XLogP3.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8-[4-(3,4-dichlorophenyl)phenyl]sulfonyl-3-methoxy-8-azabicyclo[3.2.1]octane
CID 122255625
8-(3-chlorophenyl)sulfonyl-3-methoxy-8-azabicyclo[3.2.1]octane
CID 122255566
4-[(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]benzonitrile
CID 122255640
2-[1-[4-(3-methylphenyl)phenyl]sulfonylpyrrolidin-3-yl]triazole
CID 121178887
8-(3-methylphenyl)sulfonyl-3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octane
CID 121186224
sodium 4-(3-methylphenyl)benzenesulfonate
CID 46741396
N-[1-(3-methoxy-8-azabicyclo[3.2.1]octane-8-carbonyl)cyclohexyl]-3-methylbenzenesulfonamide
CID 122255300
2-[1-[4-(3-methylphenyl)phenyl]sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 86265427
3-[1-[4-(3-methylphenyl)phenyl]sulfonylazetidin-3-yl]imidazolidine-2,4-dione
CID 121159658
methyl 4-(2-fluorophenoxy)-1-[4-(3-methylphenyl)phenyl]sulfonylpyrrolidine-2-carboxylate
CID 90620477
4-(4-methoxypiperidin-1-yl)-1-[4-(3-methylphenoxy)phenyl]sulfonylpiperidine
CID 90616697
8-[4-(4-fluorophenyl)phenyl]sulfonyl-3-methylsulfonyl-8-azabicyclo[3.2.1]octane
CID 90591274

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-8-[4-(3-methylphenyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-methoxy-8-[4-(3-methylphenyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octane (CID 122255628) is 3-methoxy-8-[4-(3-methylphenyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-methoxy-8-[4-(3-methylphenyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-methoxy-8-[4-(3-methylphenyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octane is COC1CC2CCC(C1)N2S(=O)(=O)c1ccc(-c2cccc(C)c2)cc1.
What is the InChIKey of 3-methoxy-8-[4-(3-methylphenyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octane?
The InChIKey is ZACCTXDHTOMPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-15-4-3-5-17(12-15)16-6-10-21(11-7-16)26(23,24)22-18-8-9-19(22)14-20(13-18)25-2/h3-7,10-12,18-20H,8-9,13-14H2,1-2H3.
What are the key properties of 3-methoxy-8-[4-(3-methylphenyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octane?
3-methoxy-8-[4-(3-methylphenyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octane has a molecular weight of 371.50 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-8-[4-(3-methylphenyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 122255628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).