3-[4-(chloromethyl)phenyl]sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane

C13H16ClNO3S — CID 66371637

IUPAC3-[4-(chloromethyl)phenyl]sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane
SMILESO=S(=O)(c1ccc(CCl)cc1)N1CC2CCC(C1)O2
InChIInChI=1S/C13H16ClNO3S/c14-7-10-1-5-13(6-2-10)19(16,17)15-8-11-3-4-12(9-15)18-11/h1-2,5-6,11-12H,3-4,7-9H2
InChIKeyCFPHRGFITWJBQD-UHFFFAOYSA-N
MW301.80 g/mol
LogP1.98
Rot. Bonds3

About 3-[4-(chloromethyl)phenyl]sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane

3-[4-(chloromethyl)phenyl]sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane (PubChem CID 66371637) has the molecular formula C13H16ClNO3S and a molecular weight of 301.80 g/mol. Its IUPAC name is 3-[4-(chloromethyl)phenyl]sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-[4-(chloromethyl)phenyl]sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane
PubChem CID66371637
Molecular FormulaC13H16ClNO3S
Molecular Weight301.80 g/mol
Exact Mass301.05
IUPAC Name3-[4-(chloromethyl)phenyl]sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane
SMILESO=S(=O)(c1ccc(CCl)cc1)N1CC2CCC(C1)O2
InChIInChI=1S/C13H16ClNO3S/c14-7-10-1-5-13(6-2-10)19(16,17)15-8-11-3-4-12(9-15)18-11/h1-2,5-6,11-12H,3-4,7-9H2
InChIKeyCFPHRGFITWJBQD-UHFFFAOYSA-N
XLogP1.98
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(3-chloropropyl)phenyl]sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane
CID 66370657
2-chloro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline
CID 66391099
2-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline
CID 66392269
2-chloro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)benzoic acid
CID 66391343
3-(4-bromo-3-methylphenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane
CID 66369738
3-(3-nitrophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane
CID 171592449
N-methyl-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)pyridin-2-amine
CID 66369934
5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)pyrimidin-2-amine
CID 66370906
3-(chloromethylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octane
CID 66369919
2-methoxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline
CID 81438019
4-[4-(bromomethyl)phenyl]sulfonyl-2,6-dimethylmorpholine
CID 65482577
[4-ethyl-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)phenyl]methanamine
CID 66372288

Frequently Asked Questions

What is the IUPAC name of 3-[4-(chloromethyl)phenyl]sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane?
The IUPAC name of 3-[4-(chloromethyl)phenyl]sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane (CID 66371637) is 3-[4-(chloromethyl)phenyl]sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[4-(chloromethyl)phenyl]sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-[4-(chloromethyl)phenyl]sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane is O=S(=O)(c1ccc(CCl)cc1)N1CC2CCC(C1)O2.
What is the InChIKey of 3-[4-(chloromethyl)phenyl]sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane?
The InChIKey is CFPHRGFITWJBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3S/c14-7-10-1-5-13(6-2-10)19(16,17)15-8-11-3-4-12(9-15)18-11/h1-2,5-6,11-12H,3-4,7-9H2.
What are the key properties of 3-[4-(chloromethyl)phenyl]sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane?
3-[4-(chloromethyl)phenyl]sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane has a molecular weight of 301.80 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(chloromethyl)phenyl]sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 66371637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).