tert-butyl 6-bromo-8-methyl-2,2-dioxo-4H-1,2λ6,3-benzoxathiazine-3-carboxylate

C13H16BrNO5S — CID 166172723

IUPACtert-butyl 6-bromo-8-methyl-2,2-dioxo-4H-1,2λ6,3-benzoxathiazine-3-carboxylate
SMILESCc1cc(Br)cc2c1OS(=O)(=O)N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C13H16BrNO5S/c1-8-5-10(14)6-9-7-15(12(16)19-13(2,3)4)21(17,18)20-11(8)9/h5-6H,7H2,1-4H3
InChIKeyBSWZNYGGUVKFLP-UHFFFAOYSA-N
MW378.24 g/mol
LogP3.13
Rot. Bonds

About tert-butyl 6-bromo-8-methyl-2,2-dioxo-4H-1,2λ6,3-benzoxathiazine-3-carboxylate

tert-butyl 6-bromo-8-methyl-2,2-dioxo-4H-1,2λ6,3-benzoxathiazine-3-carboxylate (PubChem CID 166172723) has the molecular formula C13H16BrNO5S and a molecular weight of 378.24 g/mol. Its IUPAC name is tert-butyl 6-bromo-8-methyl-2,2-dioxo-4H-1,2λ6,3-benzoxathiazine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-bromo-8-methyl-2,2-dioxo-4H-1,2λ6,3-benzoxathiazine-3-carboxylate
PubChem CID166172723
Molecular FormulaC13H16BrNO5S
Molecular Weight378.24 g/mol
Exact Mass376.99
IUPAC Nametert-butyl 6-bromo-8-methyl-2,2-dioxo-4H-1,2λ6,3-benzoxathiazine-3-carboxylate
SMILESCc1cc(Br)cc2c1OS(=O)(=O)N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C13H16BrNO5S/c1-8-5-10(14)6-9-7-15(12(16)19-13(2,3)4)21(17,18)20-11(8)9/h5-6H,7H2,1-4H3
InChIKeyBSWZNYGGUVKFLP-UHFFFAOYSA-N
XLogP3.13
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.24
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 6-bromo-8-methyl-2,2-dioxo-4H-1,2λ6,3-benzoxathiazine-3-carboxylate with MolForge

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Related Compounds

tert-butyl 8-methyl-2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazine-3-carboxylate
CID 166172901
tert-butyl 5-bromo-7-methyl-2,3-dihydroindole-1-carboxylate
CID 153360716
7-bromo-5-methyl-1,2,3,4-tetrahydroisoquinoline;tert-butyl 7-bromo-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 163584964
tert-butyl 3-(4-bromo-2,6-dimethylanilino)azetidine-1-carboxylate
CID 63449195
tert-butyl 6-bromo-8-methyl-2-(2-methylpropyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589231
tert-butyl 5-bromo-3-methylpyrrolo[2,3-b]pyridine-1-carboxylate
CID 73013576
tert-butyl 2-bromo-4-methylpyrrole-1-carboxylate
CID 139840271
tert-butyl 3-bromo-4-methylpyrrole-1-carboxylate
CID 122370031
(4-bromo-2,6-dimethylphenyl) tert-butyl carbonate
CID 67213327
tert-butyl 9-bromo-4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methyl-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate
CID 165114455
tert-butyl 7-bromo-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 53397001
tert-butyl 3,5-dibromo-1,4-oxazine-4-carboxylate
CID 172993655

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-bromo-8-methyl-2,2-dioxo-4H-1,2λ6,3-benzoxathiazine-3-carboxylate?
The IUPAC name of tert-butyl 6-bromo-8-methyl-2,2-dioxo-4H-1,2λ6,3-benzoxathiazine-3-carboxylate (CID 166172723) is tert-butyl 6-bromo-8-methyl-2,2-dioxo-4H-1,2λ6,3-benzoxathiazine-3-carboxylate.
What is the SMILES notation for tert-butyl 6-bromo-8-methyl-2,2-dioxo-4H-1,2λ6,3-benzoxathiazine-3-carboxylate?
The canonical SMILES for tert-butyl 6-bromo-8-methyl-2,2-dioxo-4H-1,2λ6,3-benzoxathiazine-3-carboxylate is Cc1cc(Br)cc2c1OS(=O)(=O)N(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 6-bromo-8-methyl-2,2-dioxo-4H-1,2λ6,3-benzoxathiazine-3-carboxylate?
The InChIKey is BSWZNYGGUVKFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO5S/c1-8-5-10(14)6-9-7-15(12(16)19-13(2,3)4)21(17,18)20-11(8)9/h5-6H,7H2,1-4H3.
What are the key properties of tert-butyl 6-bromo-8-methyl-2,2-dioxo-4H-1,2λ6,3-benzoxathiazine-3-carboxylate?
tert-butyl 6-bromo-8-methyl-2,2-dioxo-4H-1,2λ6,3-benzoxathiazine-3-carboxylate has a molecular weight of 378.24 g/mol, XLogP of 3.13, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-bromo-8-methyl-2,2-dioxo-4H-1,2λ6,3-benzoxathiazine-3-carboxylate is sourced from PubChem (CID 166172723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).