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

C20H21Cl2NO3S — CID 122255625

IUPAC8-[4-(3,4-dichlorophenyl)phenyl]sulfonyl-3-methoxy-8-azabicyclo[3.2.1]octane
SMILESCOC1CC2CCC(C1)N2S(=O)(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C20H21Cl2NO3S/c1-26-17-11-15-5-6-16(12-17)23(15)27(24,25)18-7-2-13(3-8-18)14-4-9-19(21)20(22)10-14/h2-4,7-10,15-17H,5-6,11-12H2,1H3
InChIKeySLDKWSORPITTSG-UHFFFAOYSA-N
MW426.37 g/mol
LogP4.99
Rot. Bonds4

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

8-[4-(3,4-dichlorophenyl)phenyl]sulfonyl-3-methoxy-8-azabicyclo[3.2.1]octane (PubChem CID 122255625) has the molecular formula C20H21Cl2NO3S and a molecular weight of 426.37 g/mol. Its IUPAC name is 8-[4-(3,4-dichlorophenyl)phenyl]sulfonyl-3-methoxy-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name8-[4-(3,4-dichlorophenyl)phenyl]sulfonyl-3-methoxy-8-azabicyclo[3.2.1]octane
PubChem CID122255625
Molecular FormulaC20H21Cl2NO3S
Molecular Weight426.37 g/mol
Exact Mass425.06
IUPAC Name8-[4-(3,4-dichlorophenyl)phenyl]sulfonyl-3-methoxy-8-azabicyclo[3.2.1]octane
SMILESCOC1CC2CCC(C1)N2S(=O)(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C20H21Cl2NO3S/c1-26-17-11-15-5-6-16(12-17)23(15)27(24,25)18-7-2-13(3-8-18)14-4-9-19(21)20(22)10-14/h2-4,7-10,15-17H,5-6,11-12H2,1H3
InChIKeySLDKWSORPITTSG-UHFFFAOYSA-N
XLogP4.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.37
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methoxy-8-[4-(3-methylphenyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octane
CID 122255628
3-(benzenesulfonyl)-8-[4-(3,4-dichlorophenyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octane
CID 121140192
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
(1R,5S)-8-[(3-chloro-4-pyridinyl)sulfonyl]-3-methoxy-8-azabicyclo[3.2.1]octane
CID 167989378
1-[4-(3,4-dichlorophenyl)phenyl]sulfonyl-3-(4-methoxyphenyl)sulfonylazetidine
CID 90593700
8-(3-chloro-4-methylphenyl)sulfonyl-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane
CID 121186748
8-[4-(4-fluorophenyl)phenyl]sulfonyl-3-methylsulfonyl-8-azabicyclo[3.2.1]octane
CID 90591274
8-(3-chloro-4-methylphenyl)sulfonyl-3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane
CID 121178396
3-[1-[4-(3,4-dichlorophenyl)phenyl]sulfonylpyrrolidin-3-yl]imidazolidine-2,4-dione
CID 121160142
(1R,2R,6S,7S,8R,10S)-4-(3,4-dichlorophenyl)-9-(4-methylphenyl)sulfonyl-4,9-diazatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 11225317
3-methoxy-8-(1-propan-2-ylimidazol-4-yl)sulfonyl-8-azabicyclo[3.2.1]octane
CID 122255648

Frequently Asked Questions

What is the IUPAC name of 8-[4-(3,4-dichlorophenyl)phenyl]sulfonyl-3-methoxy-8-azabicyclo[3.2.1]octane?
The IUPAC name of 8-[4-(3,4-dichlorophenyl)phenyl]sulfonyl-3-methoxy-8-azabicyclo[3.2.1]octane (CID 122255625) is 8-[4-(3,4-dichlorophenyl)phenyl]sulfonyl-3-methoxy-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 8-[4-(3,4-dichlorophenyl)phenyl]sulfonyl-3-methoxy-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 8-[4-(3,4-dichlorophenyl)phenyl]sulfonyl-3-methoxy-8-azabicyclo[3.2.1]octane is COC1CC2CCC(C1)N2S(=O)(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 8-[4-(3,4-dichlorophenyl)phenyl]sulfonyl-3-methoxy-8-azabicyclo[3.2.1]octane?
The InChIKey is SLDKWSORPITTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2NO3S/c1-26-17-11-15-5-6-16(12-17)23(15)27(24,25)18-7-2-13(3-8-18)14-4-9-19(21)20(22)10-14/h2-4,7-10,15-17H,5-6,11-12H2,1H3.
What are the key properties of 8-[4-(3,4-dichlorophenyl)phenyl]sulfonyl-3-methoxy-8-azabicyclo[3.2.1]octane?
8-[4-(3,4-dichlorophenyl)phenyl]sulfonyl-3-methoxy-8-azabicyclo[3.2.1]octane has a molecular weight of 426.37 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(3,4-dichlorophenyl)phenyl]sulfonyl-3-methoxy-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 122255625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).