5-bromo-3-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide

C11H14BrNO2S — CID 84644763

IUPAC5-bromo-3-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide
SMILESCC(C)C1CS(=O)(=O)c2cccc(Br)c2N1
InChIInChI=1S/C11H14BrNO2S/c1-7(2)9-6-16(14,15)10-5-3-4-8(12)11(10)13-9/h3-5,7,9,13H,6H2,1-2H3
InChIKeyKZRFFJMRLJJZEW-UHFFFAOYSA-N
MW304.21 g/mol
LogP2.67
Rot. Bonds1

About 5-bromo-3-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide

5-bromo-3-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide (PubChem CID 84644763) has the molecular formula C11H14BrNO2S and a molecular weight of 304.21 g/mol. Its IUPAC name is 5-bromo-3-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide.

Molecular Properties

Compound Name5-bromo-3-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide
PubChem CID84644763
Molecular FormulaC11H14BrNO2S
Molecular Weight304.21 g/mol
Exact Mass302.99
IUPAC Name5-bromo-3-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide
SMILESCC(C)C1CS(=O)(=O)c2cccc(Br)c2N1
InChIInChI=1S/C11H14BrNO2S/c1-7(2)9-6-16(14,15)10-5-3-4-8(12)11(10)13-9/h3-5,7,9,13H,6H2,1-2H3
InChIKeyKZRFFJMRLJJZEW-UHFFFAOYSA-N
XLogP2.67
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.21
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-3-carboxylic acid
CID 84644837
3-(5-bromo-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propanoic acid
CID 84646458
7-fluoro-3-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide
CID 84630796
7-bromo-6H-benzo[c][1,2]benzothiazine 5,5-dioxide
CID 154118994
5-bromo-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile
CID 84644589
3-tert-butyl-5-methyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide
CID 84634983
3-ethyl-5-fluoro-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide
CID 84625811
5-chloro-3-ethyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide
CID 84632115
5-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-3-carboxylic acid
CID 84629996
7-bromo-2-(difluoromethyl)-2,3-dihydro-1H-indole
CID 84706369
1-(4-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropan-2-ol
CID 117199741
3-[2-bromo-1-(2-bromophenyl)ethyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 79438254

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide?
The IUPAC name of 5-bromo-3-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide (CID 84644763) is 5-bromo-3-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide.
What is the SMILES notation for 5-bromo-3-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide?
The canonical SMILES for 5-bromo-3-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide is CC(C)C1CS(=O)(=O)c2cccc(Br)c2N1.
What is the InChIKey of 5-bromo-3-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide?
The InChIKey is KZRFFJMRLJJZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2S/c1-7(2)9-6-16(14,15)10-5-3-4-8(12)11(10)13-9/h3-5,7,9,13H,6H2,1-2H3.
What are the key properties of 5-bromo-3-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide?
5-bromo-3-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide has a molecular weight of 304.21 g/mol, XLogP of 2.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide is sourced from PubChem (CID 84644763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).