2-(6-bromo-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-N-methylethanamine

C11H15BrN2O2S — CID 84645757

IUPAC2-(6-bromo-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-N-methylethanamine
SMILESCNCCN1CCS(=O)(=O)c2ccc(Br)cc21
InChIInChI=1S/C11H15BrN2O2S/c1-13-4-5-14-6-7-17(15,16)11-3-2-9(12)8-10(11)14/h2-3,8,13H,4-7H2,1H3
InChIKeySWIGLDPAQXHNEO-UHFFFAOYSA-N
MW319.22 g/mol
LogP1.26
Rot. Bonds3

About 2-(6-bromo-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-N-methylethanamine

2-(6-bromo-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-N-methylethanamine (PubChem CID 84645757) has the molecular formula C11H15BrN2O2S and a molecular weight of 319.22 g/mol. Its IUPAC name is 2-(6-bromo-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(6-bromo-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-N-methylethanamine
PubChem CID84645757
Molecular FormulaC11H15BrN2O2S
Molecular Weight319.22 g/mol
Exact Mass318.00
IUPAC Name2-(6-bromo-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-N-methylethanamine
SMILESCNCCN1CCS(=O)(=O)c2ccc(Br)cc21
InChIInChI=1S/C11H15BrN2O2S/c1-13-4-5-14-6-7-17(15,16)11-3-2-9(12)8-10(11)14/h2-3,8,13H,4-7H2,1H3
InChIKeySWIGLDPAQXHNEO-UHFFFAOYSA-N
XLogP1.26
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-N-methylethanamine?
The IUPAC name of 2-(6-bromo-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-N-methylethanamine (CID 84645757) is 2-(6-bromo-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-N-methylethanamine.
What is the SMILES notation for 2-(6-bromo-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-N-methylethanamine?
The canonical SMILES for 2-(6-bromo-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-N-methylethanamine is CNCCN1CCS(=O)(=O)c2ccc(Br)cc21.
What is the InChIKey of 2-(6-bromo-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-N-methylethanamine?
The InChIKey is SWIGLDPAQXHNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O2S/c1-13-4-5-14-6-7-17(15,16)11-3-2-9(12)8-10(11)14/h2-3,8,13H,4-7H2,1H3.
What are the key properties of 2-(6-bromo-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-N-methylethanamine?
2-(6-bromo-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-N-methylethanamine has a molecular weight of 319.22 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-N-methylethanamine is sourced from PubChem (CID 84645757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).