7-bromo-2-[2-(methylamino)ethyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one

C11H13BrN2O3S — CID 84646372

IUPAC7-bromo-2-[2-(methylamino)ethyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
SMILESCNCCC1C(=O)Nc2ccc(Br)cc2S1(=O)=O
InChIInChI=1S/C11H13BrN2O3S/c1-13-5-4-9-11(15)14-8-3-2-7(12)6-10(8)18(9,16)17/h2-3,6,9,13H,4-5H2,1H3,(H,14,15)
InChIKeyYSKIVCPLLJSSOS-UHFFFAOYSA-N
MW333.21 g/mol
LogP1.15
Rot. Bonds3

About 7-bromo-2-[2-(methylamino)ethyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one

7-bromo-2-[2-(methylamino)ethyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one (PubChem CID 84646372) has the molecular formula C11H13BrN2O3S and a molecular weight of 333.21 g/mol. Its IUPAC name is 7-bromo-2-[2-(methylamino)ethyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one.

Molecular Properties

Compound Name7-bromo-2-[2-(methylamino)ethyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
PubChem CID84646372
Molecular FormulaC11H13BrN2O3S
Molecular Weight333.21 g/mol
Exact Mass331.98
IUPAC Name7-bromo-2-[2-(methylamino)ethyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
SMILESCNCCC1C(=O)Nc2ccc(Br)cc2S1(=O)=O
InChIInChI=1S/C11H13BrN2O3S/c1-13-5-4-9-11(15)14-8-3-2-7(12)6-10(8)18(9,16)17/h2-3,6,9,13H,4-5H2,1H3,(H,14,15)
InChIKeyYSKIVCPLLJSSOS-UHFFFAOYSA-N
XLogP1.15
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.21
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-[2-(methylamino)ethyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one?
The IUPAC name of 7-bromo-2-[2-(methylamino)ethyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one (CID 84646372) is 7-bromo-2-[2-(methylamino)ethyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one.
What is the SMILES notation for 7-bromo-2-[2-(methylamino)ethyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one?
The canonical SMILES for 7-bromo-2-[2-(methylamino)ethyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one is CNCCC1C(=O)Nc2ccc(Br)cc2S1(=O)=O.
What is the InChIKey of 7-bromo-2-[2-(methylamino)ethyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one?
The InChIKey is YSKIVCPLLJSSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O3S/c1-13-5-4-9-11(15)14-8-3-2-7(12)6-10(8)18(9,16)17/h2-3,6,9,13H,4-5H2,1H3,(H,14,15).
What are the key properties of 7-bromo-2-[2-(methylamino)ethyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one?
7-bromo-2-[2-(methylamino)ethyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one has a molecular weight of 333.21 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-[2-(methylamino)ethyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one is sourced from PubChem (CID 84646372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).