8-[4-(2-chlorophenoxy)phenyl]sulfonyl-3-methylsulfanyl-8-azabicyclo[3.2.1]octane

C20H22ClNO3S2 — CID 90616222

IUPAC8-[4-(2-chlorophenoxy)phenyl]sulfonyl-3-methylsulfanyl-8-azabicyclo[3.2.1]octane
SMILESCSC1CC2CCC(C1)N2S(=O)(=O)c1ccc(Oc2ccccc2Cl)cc1
InChIInChI=1S/C20H22ClNO3S2/c1-26-17-12-14-6-7-15(13-17)22(14)27(23,24)18-10-8-16(9-11-18)25-20-5-3-2-4-19(20)21/h2-5,8-11,14-15,17H,6-7,12-13H2,1H3
InChIKeyZSDRBEVMYRAXAK-UHFFFAOYSA-N
MW423.99 g/mol
LogP5.18
Rot. Bonds5

About 8-[4-(2-chlorophenoxy)phenyl]sulfonyl-3-methylsulfanyl-8-azabicyclo[3.2.1]octane

8-[4-(2-chlorophenoxy)phenyl]sulfonyl-3-methylsulfanyl-8-azabicyclo[3.2.1]octane (PubChem CID 90616222) has the molecular formula C20H22ClNO3S2 and a molecular weight of 423.99 g/mol. Its IUPAC name is 8-[4-(2-chlorophenoxy)phenyl]sulfonyl-3-methylsulfanyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name8-[4-(2-chlorophenoxy)phenyl]sulfonyl-3-methylsulfanyl-8-azabicyclo[3.2.1]octane
PubChem CID90616222
Molecular FormulaC20H22ClNO3S2
Molecular Weight423.99 g/mol
Exact Mass423.07
IUPAC Name8-[4-(2-chlorophenoxy)phenyl]sulfonyl-3-methylsulfanyl-8-azabicyclo[3.2.1]octane
SMILESCSC1CC2CCC(C1)N2S(=O)(=O)c1ccc(Oc2ccccc2Cl)cc1
InChIInChI=1S/C20H22ClNO3S2/c1-26-17-12-14-6-7-15(13-17)22(14)27(23,24)18-10-8-16(9-11-18)25-20-5-3-2-4-19(20)21/h2-5,8-11,14-15,17H,6-7,12-13H2,1H3
InChIKeyZSDRBEVMYRAXAK-UHFFFAOYSA-N
XLogP5.18
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.99
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-(2,6-dichlorophenyl)sulfonyl-3-methylsulfanyl-8-azabicyclo[3.2.1]octane
CID 90616224
(1S,5S)-8-(4-ethylphenyl)sulfonyl-3-methylsulfanyl-8-azabicyclo[3.2.1]octane
CID 99874356
4-[4-(2-chlorophenoxy)phenyl]sulfonylmorpholine
CID 2940068
1-[1-[4-(2-chlorophenoxy)phenyl]sulfonylazetidin-3-yl]piperidine-4-carboxamide
CID 119099937
1-[1-[4-(2-chlorophenoxy)phenyl]sulfonylazetidin-3-yl]triazole
CID 121154969
1-chloro-2-(4-methylsulfanylphenoxy)benzene
CID 141024023
2-[1-[1-[4-(2-chlorophenoxy)phenyl]sulfonylpiperidin-4-yl]piperidin-4-yl]oxy-1,3-thiazole
CID 90618031
N-(4-aminocyclohexyl)-4-(2-chlorophenoxy)benzenesulfonamide;hydrochloride
CID 119970878
4-(2-chlorophenoxy)-N-(2-methylphenyl)benzenesulfonamide
CID 3530960
4-(2-chlorophenoxy)-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 119974420
8-(4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]octane
CID 147806045
N-[4-(2-chlorophenoxy)phenyl]-4-(2-methoxyphenoxy)benzenesulfonamide
CID 3539405

Frequently Asked Questions

What is the IUPAC name of 8-[4-(2-chlorophenoxy)phenyl]sulfonyl-3-methylsulfanyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of 8-[4-(2-chlorophenoxy)phenyl]sulfonyl-3-methylsulfanyl-8-azabicyclo[3.2.1]octane (CID 90616222) is 8-[4-(2-chlorophenoxy)phenyl]sulfonyl-3-methylsulfanyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 8-[4-(2-chlorophenoxy)phenyl]sulfonyl-3-methylsulfanyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 8-[4-(2-chlorophenoxy)phenyl]sulfonyl-3-methylsulfanyl-8-azabicyclo[3.2.1]octane is CSC1CC2CCC(C1)N2S(=O)(=O)c1ccc(Oc2ccccc2Cl)cc1.
What is the InChIKey of 8-[4-(2-chlorophenoxy)phenyl]sulfonyl-3-methylsulfanyl-8-azabicyclo[3.2.1]octane?
The InChIKey is ZSDRBEVMYRAXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO3S2/c1-26-17-12-14-6-7-15(13-17)22(14)27(23,24)18-10-8-16(9-11-18)25-20-5-3-2-4-19(20)21/h2-5,8-11,14-15,17H,6-7,12-13H2,1H3.
What are the key properties of 8-[4-(2-chlorophenoxy)phenyl]sulfonyl-3-methylsulfanyl-8-azabicyclo[3.2.1]octane?
8-[4-(2-chlorophenoxy)phenyl]sulfonyl-3-methylsulfanyl-8-azabicyclo[3.2.1]octane has a molecular weight of 423.99 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(2-chlorophenoxy)phenyl]sulfonyl-3-methylsulfanyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 90616222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).