4-bromo-6-(4-methylphenyl)sulfonyl-1-oxa-6-azaspiro[2.4]heptane

C12H14BrNO3S — CID 123942341

IUPAC4-bromo-6-(4-methylphenyl)sulfonyl-1-oxa-6-azaspiro[2.4]heptane
SMILESCc1ccc(S(=O)(=O)N2CC(Br)C3(CO3)C2)cc1
InChIInChI=1S/C12H14BrNO3S/c1-9-2-4-10(5-3-9)18(15,16)14-6-11(13)12(7-14)8-17-12/h2-5,11H,6-8H2,1H3
InChIKeyHFWBEQWNEDTGND-UHFFFAOYSA-N
MW332.22 g/mol
LogP1.53
Rot. Bonds2

About 4-bromo-6-(4-methylphenyl)sulfonyl-1-oxa-6-azaspiro[2.4]heptane

4-bromo-6-(4-methylphenyl)sulfonyl-1-oxa-6-azaspiro[2.4]heptane (PubChem CID 123942341) has the molecular formula C12H14BrNO3S and a molecular weight of 332.22 g/mol. Its IUPAC name is 4-bromo-6-(4-methylphenyl)sulfonyl-1-oxa-6-azaspiro[2.4]heptane.

Molecular Properties

Compound Name4-bromo-6-(4-methylphenyl)sulfonyl-1-oxa-6-azaspiro[2.4]heptane
PubChem CID123942341
Molecular FormulaC12H14BrNO3S
Molecular Weight332.22 g/mol
Exact Mass330.99
IUPAC Name4-bromo-6-(4-methylphenyl)sulfonyl-1-oxa-6-azaspiro[2.4]heptane
SMILESCc1ccc(S(=O)(=O)N2CC(Br)C3(CO3)C2)cc1
InChIInChI=1S/C12H14BrNO3S/c1-9-2-4-10(5-3-9)18(15,16)14-6-11(13)12(7-14)8-17-12/h2-5,11H,6-8H2,1H3
InChIKeyHFWBEQWNEDTGND-UHFFFAOYSA-N
XLogP1.53
TPSA49.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-bis-(4-methylphenyl)sulfonyl-2,6-diazaspiro[3.3]heptane
CID 44829122
(1S,5R)-3-(4-methylphenyl)sulfonyl-1-phenyl-6-oxa-3-azabicyclo[3.1.0]hexane
CID 134928061
4-bromo-1-(4-methylphenyl)sulfonylpyrrolidin-3-one;ethane
CID 143616504
4-methyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.4]nonane
CID 15398609
5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 52950936
(1R,5S)-5-methyl-3-(4-methylphenyl)sulfonyl-6-oxa-3,7-diazabicyclo[3.2.1]octane
CID 11492900
3,3-bis(bromomethyl)-1-(4-methylphenyl)sulfonylazetidine
CID 56776985
3-bromo-1-(4-methylphenyl)sulfonylpiperidine
CID 80676007
1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.1]heptan-6-one
CID 21310580
(1R,5R)-3-(4-methylphenyl)sulfonyl-1-propan-2-yl-3-azabicyclo[3.1.0]hexane
CID 11983814
(4S,5R)-5-amino-3,3-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 98106436
3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-(4-methylphenyl)sulfonyl-1-oxa-6-azaspiro[2.4]heptane?
The IUPAC name of 4-bromo-6-(4-methylphenyl)sulfonyl-1-oxa-6-azaspiro[2.4]heptane (CID 123942341) is 4-bromo-6-(4-methylphenyl)sulfonyl-1-oxa-6-azaspiro[2.4]heptane.
What is the SMILES notation for 4-bromo-6-(4-methylphenyl)sulfonyl-1-oxa-6-azaspiro[2.4]heptane?
The canonical SMILES for 4-bromo-6-(4-methylphenyl)sulfonyl-1-oxa-6-azaspiro[2.4]heptane is Cc1ccc(S(=O)(=O)N2CC(Br)C3(CO3)C2)cc1.
What is the InChIKey of 4-bromo-6-(4-methylphenyl)sulfonyl-1-oxa-6-azaspiro[2.4]heptane?
The InChIKey is HFWBEQWNEDTGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3S/c1-9-2-4-10(5-3-9)18(15,16)14-6-11(13)12(7-14)8-17-12/h2-5,11H,6-8H2,1H3.
What are the key properties of 4-bromo-6-(4-methylphenyl)sulfonyl-1-oxa-6-azaspiro[2.4]heptane?
4-bromo-6-(4-methylphenyl)sulfonyl-1-oxa-6-azaspiro[2.4]heptane has a molecular weight of 332.22 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-(4-methylphenyl)sulfonyl-1-oxa-6-azaspiro[2.4]heptane is sourced from PubChem (CID 123942341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).