4-(2,5-dibromo-4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

C14H17Br2NO3S — CID 80711927

IUPAC4-(2,5-dibromo-4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCc1cc(Br)c(S(=O)(=O)N2CCOC3CCCC32)cc1Br
InChIInChI=1S/C14H17Br2NO3S/c1-9-7-11(16)14(8-10(9)15)21(18,19)17-5-6-20-13-4-2-3-12(13)17/h7-8,12-13H,2-6H2,1H3
InChIKeyZTBQXDLIALDRHA-UHFFFAOYSA-N
MW439.17 g/mol
LogP3.46
Rot. Bonds2

About 4-(2,5-dibromo-4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

4-(2,5-dibromo-4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 80711927) has the molecular formula C14H17Br2NO3S and a molecular weight of 439.17 g/mol. Its IUPAC name is 4-(2,5-dibromo-4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name4-(2,5-dibromo-4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID80711927
Molecular FormulaC14H17Br2NO3S
Molecular Weight439.17 g/mol
Exact Mass436.93
IUPAC Name4-(2,5-dibromo-4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCc1cc(Br)c(S(=O)(=O)N2CCOC3CCCC32)cc1Br
InChIInChI=1S/C14H17Br2NO3S/c1-9-7-11(16)14(8-10(9)15)21(18,19)17-5-6-20-13-4-2-3-12(13)17/h7-8,12-13H,2-6H2,1H3
InChIKeyZTBQXDLIALDRHA-UHFFFAOYSA-N
XLogP3.46
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.17
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dibromo-4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of 4-(2,5-dibromo-4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 80711927) is 4-(2,5-dibromo-4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for 4-(2,5-dibromo-4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for 4-(2,5-dibromo-4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is Cc1cc(Br)c(S(=O)(=O)N2CCOC3CCCC32)cc1Br.
What is the InChIKey of 4-(2,5-dibromo-4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is ZTBQXDLIALDRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Br2NO3S/c1-9-7-11(16)14(8-10(9)15)21(18,19)17-5-6-20-13-4-2-3-12(13)17/h7-8,12-13H,2-6H2,1H3.
What are the key properties of 4-(2,5-dibromo-4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
4-(2,5-dibromo-4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 439.17 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dibromo-4-methylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 80711927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).