1-(2-bromo-5-methylsulfonylphenyl)sulfonyl-3-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine

C15H15BrN2O5S2 — CID 71911183

IUPAC1-(2-bromo-5-methylsulfonylphenyl)sulfonyl-3-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine
SMILESCC1CN(S(=O)(=O)c2cc(S(C)(=O)=O)ccc2Br)c2cccnc2O1
InChIInChI=1S/C15H15BrN2O5S2/c1-10-9-18(13-4-3-7-17-15(13)23-10)25(21,22)14-8-11(24(2,19)20)5-6-12(14)16/h3-8,10H,9H2,1-2H3
InChIKeyAFQIEKPLDWTBGG-UHFFFAOYSA-N
MW447.33 g/mol
LogP2.22
Rot. Bonds3

About 1-(2-bromo-5-methylsulfonylphenyl)sulfonyl-3-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine

1-(2-bromo-5-methylsulfonylphenyl)sulfonyl-3-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine (PubChem CID 71911183) has the molecular formula C15H15BrN2O5S2 and a molecular weight of 447.33 g/mol. Its IUPAC name is 1-(2-bromo-5-methylsulfonylphenyl)sulfonyl-3-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine.

Molecular Properties

Compound Name1-(2-bromo-5-methylsulfonylphenyl)sulfonyl-3-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine
PubChem CID71911183
Molecular FormulaC15H15BrN2O5S2
Molecular Weight447.33 g/mol
Exact Mass445.96
IUPAC Name1-(2-bromo-5-methylsulfonylphenyl)sulfonyl-3-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine
SMILESCC1CN(S(=O)(=O)c2cc(S(C)(=O)=O)ccc2Br)c2cccnc2O1
InChIInChI=1S/C15H15BrN2O5S2/c1-10-9-18(13-4-3-7-17-15(13)23-10)25(21,22)14-8-11(24(2,19)20)5-6-12(14)16/h3-8,10H,9H2,1-2H3
InChIKeyAFQIEKPLDWTBGG-UHFFFAOYSA-N
XLogP2.22
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.33
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-methylsulfonylphenyl)sulfonyl-3-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine?
The IUPAC name of 1-(2-bromo-5-methylsulfonylphenyl)sulfonyl-3-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine (CID 71911183) is 1-(2-bromo-5-methylsulfonylphenyl)sulfonyl-3-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine.
What is the SMILES notation for 1-(2-bromo-5-methylsulfonylphenyl)sulfonyl-3-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine?
The canonical SMILES for 1-(2-bromo-5-methylsulfonylphenyl)sulfonyl-3-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine is CC1CN(S(=O)(=O)c2cc(S(C)(=O)=O)ccc2Br)c2cccnc2O1.
What is the InChIKey of 1-(2-bromo-5-methylsulfonylphenyl)sulfonyl-3-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine?
The InChIKey is AFQIEKPLDWTBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O5S2/c1-10-9-18(13-4-3-7-17-15(13)23-10)25(21,22)14-8-11(24(2,19)20)5-6-12(14)16/h3-8,10H,9H2,1-2H3.
What are the key properties of 1-(2-bromo-5-methylsulfonylphenyl)sulfonyl-3-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine?
1-(2-bromo-5-methylsulfonylphenyl)sulfonyl-3-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine has a molecular weight of 447.33 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-methylsulfonylphenyl)sulfonyl-3-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine is sourced from PubChem (CID 71911183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).