2-(2-aminoethyl)-7-methyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one

C11H14N2O3S — CID 84635223

IUPAC2-(2-aminoethyl)-7-methyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
SMILESCc1ccc2c(c1)S(=O)(=O)C(CCN)C(=O)N2
InChIInChI=1S/C11H14N2O3S/c1-7-2-3-8-10(6-7)17(15,16)9(4-5-12)11(14)13-8/h2-3,6,9H,4-5,12H2,1H3,(H,13,14)
InChIKeyHQMOWOJKIFNOCQ-UHFFFAOYSA-N
MW254.31 g/mol
LogP0.44
Rot. Bonds2

About 2-(2-aminoethyl)-7-methyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one

2-(2-aminoethyl)-7-methyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one (PubChem CID 84635223) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is 2-(2-aminoethyl)-7-methyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-(2-aminoethyl)-7-methyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
PubChem CID84635223
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name2-(2-aminoethyl)-7-methyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
SMILESCc1ccc2c(c1)S(=O)(=O)C(CCN)C(=O)N2
InChIInChI=1S/C11H14N2O3S/c1-7-2-3-8-10(6-7)17(15,16)9(4-5-12)11(14)13-8/h2-3,6,9H,4-5,12H2,1H3,(H,13,14)
InChIKeyHQMOWOJKIFNOCQ-UHFFFAOYSA-N
XLogP0.44
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(7-methyl-1,1,3-trioxo-4H-1λ6,4-benzothiazin-2-yl)acetonitrile
CID 84633716
2-(aminomethyl)-6,7-dimethyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
CID 84635233
7-bromo-2-[2-(methylamino)ethyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
CID 84646372
2-(3,6-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-2-yl)ethanamine
CID 84635365
2-ethyl-7-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
CID 82084501
2,6,7-trimethyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
CID 84629443
3-chloro-7-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 82081960
(3R)-3,6-dimethyl-3,4-dihydro-1H-quinolin-2-one
CID 92982773
3-amino-6-methyl-1,3-dihydroindol-2-one
CID 71306235
3,6-dimethyl-3,4-dihydro-1H-quinoxalin-2-one
CID 11571880
5-methyl-2-[2-(methylamino)ethyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
CID 84640759
2,7-dimethyl-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiole 5,5,10,10-tetraoxide
CID 155366007

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-7-methyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one?
The IUPAC name of 2-(2-aminoethyl)-7-methyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one (CID 84635223) is 2-(2-aminoethyl)-7-methyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one.
What is the SMILES notation for 2-(2-aminoethyl)-7-methyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one?
The canonical SMILES for 2-(2-aminoethyl)-7-methyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one is Cc1ccc2c(c1)S(=O)(=O)C(CCN)C(=O)N2.
What is the InChIKey of 2-(2-aminoethyl)-7-methyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one?
The InChIKey is HQMOWOJKIFNOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-7-2-3-8-10(6-7)17(15,16)9(4-5-12)11(14)13-8/h2-3,6,9H,4-5,12H2,1H3,(H,13,14).
What are the key properties of 2-(2-aminoethyl)-7-methyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one?
2-(2-aminoethyl)-7-methyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one has a molecular weight of 254.31 g/mol, XLogP of 0.44, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-7-methyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one is sourced from PubChem (CID 84635223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).