3-chloro-8-(3-methoxypropylsulfonyl)-8-azabicyclo[3.2.1]octane

C11H20ClNO3S — CID 63763853

IUPAC3-chloro-8-(3-methoxypropylsulfonyl)-8-azabicyclo[3.2.1]octane
SMILESCOCCCS(=O)(=O)N1C2CCC1CC(Cl)C2
InChIInChI=1S/C11H20ClNO3S/c1-16-5-2-6-17(14,15)13-10-3-4-11(13)8-9(12)7-10/h9-11H,2-8H2,1H3
InChIKeyDTARTAFKJBYCDC-UHFFFAOYSA-N
MW281.81 g/mol
LogP1.59
Rot. Bonds5

About 3-chloro-8-(3-methoxypropylsulfonyl)-8-azabicyclo[3.2.1]octane

3-chloro-8-(3-methoxypropylsulfonyl)-8-azabicyclo[3.2.1]octane (PubChem CID 63763853) has the molecular formula C11H20ClNO3S and a molecular weight of 281.81 g/mol. Its IUPAC name is 3-chloro-8-(3-methoxypropylsulfonyl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-chloro-8-(3-methoxypropylsulfonyl)-8-azabicyclo[3.2.1]octane
PubChem CID63763853
Molecular FormulaC11H20ClNO3S
Molecular Weight281.81 g/mol
Exact Mass281.09
IUPAC Name3-chloro-8-(3-methoxypropylsulfonyl)-8-azabicyclo[3.2.1]octane
SMILESCOCCCS(=O)(=O)N1C2CCC1CC(Cl)C2
InChIInChI=1S/C11H20ClNO3S/c1-16-5-2-6-17(14,15)13-10-3-4-11(13)8-9(12)7-10/h9-11H,2-8H2,1H3
InChIKeyDTARTAFKJBYCDC-UHFFFAOYSA-N
XLogP1.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.81
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-bromo-8-(2-methoxyethylsulfonyl)-8-azabicyclo[3.2.1]octane
CID 80667828
8-(2-methoxyethylsulfonyl)-3,3-dimethyl-8-azabicyclo[3.2.1]octane
CID 163974170
8-butylsulfonyl-8-azabicyclo[3.2.1]octan-3-ol
CID 63763350
3-chloro-8-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-8-azabicyclo[3.2.1]octane
CID 104567144
4-chloro-1-(2-methoxyethylsulfonyl)piperidine
CID 63396714
2-isocyanato-1-(3-methoxypropylsulfonyl)piperidine
CID 63289917
[1-(3-methoxypropylsulfonyl)piperidin-4-yl]methanamine
CID 63288293
(3S)-1-(3-methoxypropylsulfonyl)pyrrolidin-3-ol
CID 66291110
8-(2-ethoxyethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 63246896
methyl 1-(3-methoxypropylsulfonyl)piperidine-2-carboxylate
CID 78954390
2-[4-(3-methoxypropylsulfonyl)piperazin-1-yl]acetic acid
CID 63290308
8-(2-propan-2-yloxyethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 79594229

Frequently Asked Questions

What is the IUPAC name of 3-chloro-8-(3-methoxypropylsulfonyl)-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-chloro-8-(3-methoxypropylsulfonyl)-8-azabicyclo[3.2.1]octane (CID 63763853) is 3-chloro-8-(3-methoxypropylsulfonyl)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-chloro-8-(3-methoxypropylsulfonyl)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-chloro-8-(3-methoxypropylsulfonyl)-8-azabicyclo[3.2.1]octane is COCCCS(=O)(=O)N1C2CCC1CC(Cl)C2.
What is the InChIKey of 3-chloro-8-(3-methoxypropylsulfonyl)-8-azabicyclo[3.2.1]octane?
The InChIKey is DTARTAFKJBYCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClNO3S/c1-16-5-2-6-17(14,15)13-10-3-4-11(13)8-9(12)7-10/h9-11H,2-8H2,1H3.
What are the key properties of 3-chloro-8-(3-methoxypropylsulfonyl)-8-azabicyclo[3.2.1]octane?
3-chloro-8-(3-methoxypropylsulfonyl)-8-azabicyclo[3.2.1]octane has a molecular weight of 281.81 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-8-(3-methoxypropylsulfonyl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 63763853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).