6-bromo-2,2,4-trimethyl-3H-1λ6,4-benzothiazine 1,1-dioxide

C11H14BrNO2S — CID 84644770

IUPAC6-bromo-2,2,4-trimethyl-3H-1λ6,4-benzothiazine 1,1-dioxide
SMILESCN1CC(C)(C)S(=O)(=O)c2ccc(Br)cc21
InChIInChI=1S/C11H14BrNO2S/c1-11(2)7-13(3)9-6-8(12)4-5-10(9)16(11,14)15/h4-6H,7H2,1-3H3
InChIKeyWWWPCPDWIUYWPH-UHFFFAOYSA-N
MW304.21 g/mol
LogP2.45
Rot. Bonds

About 6-bromo-2,2,4-trimethyl-3H-1λ6,4-benzothiazine 1,1-dioxide

6-bromo-2,2,4-trimethyl-3H-1λ6,4-benzothiazine 1,1-dioxide (PubChem CID 84644770) has the molecular formula C11H14BrNO2S and a molecular weight of 304.21 g/mol. Its IUPAC name is 6-bromo-2,2,4-trimethyl-3H-1λ6,4-benzothiazine 1,1-dioxide.

Molecular Properties

Compound Name6-bromo-2,2,4-trimethyl-3H-1λ6,4-benzothiazine 1,1-dioxide
PubChem CID84644770
Molecular FormulaC11H14BrNO2S
Molecular Weight304.21 g/mol
Exact Mass302.99
IUPAC Name6-bromo-2,2,4-trimethyl-3H-1λ6,4-benzothiazine 1,1-dioxide
SMILESCN1CC(C)(C)S(=O)(=O)c2ccc(Br)cc21
InChIInChI=1S/C11H14BrNO2S/c1-11(2)7-13(3)9-6-8(12)4-5-10(9)16(11,14)15/h4-6H,7H2,1-3H3
InChIKeyWWWPCPDWIUYWPH-UHFFFAOYSA-N
XLogP2.45
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.21
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,2,4,5,6-pentamethyl-3H-1λ6,4-benzothiazine 1,1-dioxide
CID 84635002
7-bromo-2-[(4-fluorophenyl)methyl]-5-methyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
CID 70660085
5-bromo-1,3-dimethyl-2H-indole-3-carboxylic acid
CID 156819150
9-bromo-2-fluoro-6-methylbenzo[c][1,2]benzothiazine 5,5-dioxide
CID 177445095
5-bromo-1,3-dimethyl-2H-indole-3-carboxamide
CID 156818902
7-bromo-3-ethyl-3-methyl-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide
CID 142111911
7-bromo-5-methylspiro[2,4-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]
CID 115099440
2-(6-bromo-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-N-methylethanamine
CID 84645757
6-bromo-4-methyl-1-(pyridin-4-ylmethyl)-3H-quinoxalin-2-one
CID 117006871
ethyl 5-bromo-1,3-dimethyl-2H-indole-3-carboxylate
CID 156819000
6-bromo-1-methyl-2,3-dihydroindole
CID 13098380
7-bromo-1-methylspiro[4,5-dihydro-2H-1,5-benzodiazepine-3,1'-cyclopropane]
CID 115098978

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2,2,4-trimethyl-3H-1λ6,4-benzothiazine 1,1-dioxide?
The IUPAC name of 6-bromo-2,2,4-trimethyl-3H-1λ6,4-benzothiazine 1,1-dioxide (CID 84644770) is 6-bromo-2,2,4-trimethyl-3H-1λ6,4-benzothiazine 1,1-dioxide.
What is the SMILES notation for 6-bromo-2,2,4-trimethyl-3H-1λ6,4-benzothiazine 1,1-dioxide?
The canonical SMILES for 6-bromo-2,2,4-trimethyl-3H-1λ6,4-benzothiazine 1,1-dioxide is CN1CC(C)(C)S(=O)(=O)c2ccc(Br)cc21.
What is the InChIKey of 6-bromo-2,2,4-trimethyl-3H-1λ6,4-benzothiazine 1,1-dioxide?
The InChIKey is WWWPCPDWIUYWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2S/c1-11(2)7-13(3)9-6-8(12)4-5-10(9)16(11,14)15/h4-6H,7H2,1-3H3.
What are the key properties of 6-bromo-2,2,4-trimethyl-3H-1λ6,4-benzothiazine 1,1-dioxide?
6-bromo-2,2,4-trimethyl-3H-1λ6,4-benzothiazine 1,1-dioxide has a molecular weight of 304.21 g/mol, XLogP of 2.45, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2,2,4-trimethyl-3H-1λ6,4-benzothiazine 1,1-dioxide is sourced from PubChem (CID 84644770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).