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

C15H20ClNO3S — CID 66370657

IUPAC3-[4-(3-chloropropyl)phenyl]sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane
SMILESO=S(=O)(c1ccc(CCCCl)cc1)N1CC2CCC(C1)O2
InChIInChI=1S/C15H20ClNO3S/c16-9-1-2-12-3-7-15(8-4-12)21(18,19)17-10-13-5-6-14(11-17)20-13/h3-4,7-8,13-14H,1-2,5-6,9-11H2
InChIKeyXJGYEVYYAMEHPX-UHFFFAOYSA-N
MW329.85 g/mol
LogP2.41
Rot. Bonds5

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

3-[4-(3-chloropropyl)phenyl]sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane (PubChem CID 66370657) has the molecular formula C15H20ClNO3S and a molecular weight of 329.85 g/mol. Its IUPAC name is 3-[4-(3-chloropropyl)phenyl]sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-[4-(3-chloropropyl)phenyl]sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane
PubChem CID66370657
Molecular FormulaC15H20ClNO3S
Molecular Weight329.85 g/mol
Exact Mass329.09
IUPAC Name3-[4-(3-chloropropyl)phenyl]sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane
SMILESO=S(=O)(c1ccc(CCCCl)cc1)N1CC2CCC(C1)O2
InChIInChI=1S/C15H20ClNO3S/c16-9-1-2-12-3-7-15(8-4-12)21(18,19)17-10-13-5-6-14(11-17)20-13/h3-4,7-8,13-14H,1-2,5-6,9-11H2
InChIKeyXJGYEVYYAMEHPX-UHFFFAOYSA-N
XLogP2.41
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.85
LogP ≤ 52.41
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-(chloromethyl)phenyl]sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane
CID 66371637
1-[4-(3-chloropropyl)phenyl]sulfonyl-4-methylpiperidine
CID 28719601
4-[4-(3-chloropropyl)phenyl]sulfonylmorpholine
CID 28719609
1-[4-(3-chloropropyl)phenyl]sulfonyl-2,4-dimethylpyrrolidine
CID 115644416
2-chloro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline
CID 66391099
1-[7-(4-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-4-phenylbutan-1-one
CID 53164927
5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)pyrimidin-2-amine
CID 66370906
1-[4-(3-chloropropyl)phenyl]sulfonyl-2-ethylpiperidine
CID 62922384
2-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline
CID 66392269
N-methyl-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)pyridin-2-amine
CID 66369934
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-chloropropyl)phenyl]sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane?
The IUPAC name of 3-[4-(3-chloropropyl)phenyl]sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane (CID 66370657) is 3-[4-(3-chloropropyl)phenyl]sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[4-(3-chloropropyl)phenyl]sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-[4-(3-chloropropyl)phenyl]sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane is O=S(=O)(c1ccc(CCCCl)cc1)N1CC2CCC(C1)O2.
What is the InChIKey of 3-[4-(3-chloropropyl)phenyl]sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane?
The InChIKey is XJGYEVYYAMEHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3S/c16-9-1-2-12-3-7-15(8-4-12)21(18,19)17-10-13-5-6-14(11-17)20-13/h3-4,7-8,13-14H,1-2,5-6,9-11H2.
What are the key properties of 3-[4-(3-chloropropyl)phenyl]sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane?
3-[4-(3-chloropropyl)phenyl]sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane has a molecular weight of 329.85 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-chloropropyl)phenyl]sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 66370657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).