4-methyl-1,1-dioxo-2-[2-(oxolan-2-yl)ethyl]-1λ6,2,4-benzothiadiazin-3-one

C14H18N2O4S — CID 122155198

IUPAC4-methyl-1,1-dioxo-2-[2-(oxolan-2-yl)ethyl]-1λ6,2,4-benzothiadiazin-3-one
SMILESCN1C(=O)N(CCC2CCCO2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C14H18N2O4S/c1-15-12-6-2-3-7-13(12)21(18,19)16(14(15)17)9-8-11-5-4-10-20-11/h2-3,6-7,11H,4-5,8-10H2,1H3
InChIKeyWCXGROROOLLEJD-UHFFFAOYSA-N
MW310.37 g/mol
LogP1.82
Rot. Bonds3

About 4-methyl-1,1-dioxo-2-[2-(oxolan-2-yl)ethyl]-1λ6,2,4-benzothiadiazin-3-one

4-methyl-1,1-dioxo-2-[2-(oxolan-2-yl)ethyl]-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 122155198) has the molecular formula C14H18N2O4S and a molecular weight of 310.37 g/mol. Its IUPAC name is 4-methyl-1,1-dioxo-2-[2-(oxolan-2-yl)ethyl]-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name4-methyl-1,1-dioxo-2-[2-(oxolan-2-yl)ethyl]-1λ6,2,4-benzothiadiazin-3-one
PubChem CID122155198
Molecular FormulaC14H18N2O4S
Molecular Weight310.37 g/mol
Exact Mass310.10
IUPAC Name4-methyl-1,1-dioxo-2-[2-(oxolan-2-yl)ethyl]-1λ6,2,4-benzothiadiazin-3-one
SMILESCN1C(=O)N(CCC2CCCO2)S(=O)(=O)c2ccccc21
InChIInChI=1S/C14H18N2O4S/c1-15-12-6-2-3-7-13(12)21(18,19)16(14(15)17)9-8-11-5-4-10-20-11/h2-3,6-7,11H,4-5,8-10H2,1H3
InChIKeyWCXGROROOLLEJD-UHFFFAOYSA-N
XLogP1.82
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1,1-dioxo-2-[2-(oxolan-2-yl)ethyl]-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 4-methyl-1,1-dioxo-2-[2-(oxolan-2-yl)ethyl]-1λ6,2,4-benzothiadiazin-3-one (CID 122155198) is 4-methyl-1,1-dioxo-2-[2-(oxolan-2-yl)ethyl]-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 4-methyl-1,1-dioxo-2-[2-(oxolan-2-yl)ethyl]-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 4-methyl-1,1-dioxo-2-[2-(oxolan-2-yl)ethyl]-1λ6,2,4-benzothiadiazin-3-one is CN1C(=O)N(CCC2CCCO2)S(=O)(=O)c2ccccc21.
What is the InChIKey of 4-methyl-1,1-dioxo-2-[2-(oxolan-2-yl)ethyl]-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is WCXGROROOLLEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-15-12-6-2-3-7-13(12)21(18,19)16(14(15)17)9-8-11-5-4-10-20-11/h2-3,6-7,11H,4-5,8-10H2,1H3.
What are the key properties of 4-methyl-1,1-dioxo-2-[2-(oxolan-2-yl)ethyl]-1λ6,2,4-benzothiadiazin-3-one?
4-methyl-1,1-dioxo-2-[2-(oxolan-2-yl)ethyl]-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 310.37 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,1-dioxo-2-[2-(oxolan-2-yl)ethyl]-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 122155198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).