7-butoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one

C11H14N2O4S — CID 82213874

IUPAC7-butoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESCCCCOc1ccc2c(c1)S(=O)(=O)NC(=O)N2
InChIInChI=1S/C11H14N2O4S/c1-2-3-6-17-8-4-5-9-10(7-8)18(15,16)13-11(14)12-9/h4-5,7H,2-3,6H2,1H3,(H2,12,13,14)
InChIKeyYZERSIQWKXHBQZ-UHFFFAOYSA-N
MW270.31 g/mol
LogP1.69
Rot. Bonds4

About 7-butoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one

7-butoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 82213874) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is 7-butoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name7-butoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
PubChem CID82213874
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Name7-butoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESCCCCOc1ccc2c(c1)S(=O)(=O)NC(=O)N2
InChIInChI=1S/C11H14N2O4S/c1-2-3-6-17-8-4-5-9-10(7-8)18(15,16)13-11(14)12-9/h4-5,7H,2-3,6H2,1H3,(H2,12,13,14)
InChIKeyYZERSIQWKXHBQZ-UHFFFAOYSA-N
XLogP1.69
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-butoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-butoxy-1,1-dioxospiro[2,3-dihydrothiochromene-4,5'-imidazolidine]-2',4'-dione
CID 21162197
5-octoxy-1,3-dihydroindol-2-one
CID 143867556
6-pentoxy-3,4-dihydro-1H-quinolin-2-one
CID 42598028
4-butoxy-1H-pyridin-2-one
CID 58896757
7-ethoxy-3-pentylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 82213688
7-octoxy-4H-1,4-benzothiazin-3-one
CID 45257676
3-butyl-6-[4-[(3-butyl-3-hydroxy-2,4-dioxo-1H-quinolin-6-yl)oxy]butoxy]-3-hydroxy-1H-quinoline-2,4-dione
CID 10530739
1,3,5-tributoxybenzene
CID 15933337
N,7-dibutyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
CID 136924276
6-butoxy-1,2-dihydroindazol-3-one
CID 70661188
3-butylsulfanyl-7-methoxy-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 82213681
5-[(4-butoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 3125290

Frequently Asked Questions

What is the IUPAC name of 7-butoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 7-butoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one (CID 82213874) is 7-butoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 7-butoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 7-butoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one is CCCCOc1ccc2c(c1)S(=O)(=O)NC(=O)N2.
What is the InChIKey of 7-butoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is YZERSIQWKXHBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S/c1-2-3-6-17-8-4-5-9-10(7-8)18(15,16)13-11(14)12-9/h4-5,7H,2-3,6H2,1H3,(H2,12,13,14).
What are the key properties of 7-butoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
7-butoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 270.31 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 82213874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).