propyl 2-[1,1-dioxo-2-(2-phenylethyl)-1lambda6,2,4-benzothiadiazin-3-yl]acetate

C20H22N2O4S — CID 10215949

IUPACpropyl 2-[1,1-dioxo-2-(2-phenylethyl)-1lambda6,2,4-benzothiadiazin-3-yl]acetate
SMILESCCCOC(=O)CC1=Nc2ccccc2S(=O)(=O)N1CCc1ccccc1
InChIInChI=1S/C20H22N2O4S/c1-2-14-26-20(23)15-19-21-17-10-6-7-11-18(17)27(24,25)22(19)13-12-16-8-4-3-5-9-16/h3-11H,2,12-15H2,1H3
InChIKeyKMDIBBAYLUJOAD-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.31
Rot. Bonds7

About propyl 2-[1,1-dioxo-2-(2-phenylethyl)-1lambda6,2,4-benzothiadiazin-3-yl]acetate

propyl 2-[1,1-dioxo-2-(2-phenylethyl)-1lambda6,2,4-benzothiadiazin-3-yl]acetate (PubChem CID 10215949) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is propyl 2-[1,1-dioxo-2-(2-phenylethyl)-1lambda6,2,4-benzothiadiazin-3-yl]acetate.

Molecular Properties

Compound Namepropyl 2-[1,1-dioxo-2-(2-phenylethyl)-1lambda6,2,4-benzothiadiazin-3-yl]acetate
PubChem CID10215949
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Namepropyl 2-[1,1-dioxo-2-(2-phenylethyl)-1lambda6,2,4-benzothiadiazin-3-yl]acetate
SMILESCCCOC(=O)CC1=Nc2ccccc2S(=O)(=O)N1CCc1ccccc1
InChIInChI=1S/C20H22N2O4S/c1-2-14-26-20(23)15-19-21-17-10-6-7-11-18(17)27(24,25)22(19)13-12-16-8-4-3-5-9-16/h3-11H,2,12-15H2,1H3
InChIKeyKMDIBBAYLUJOAD-UHFFFAOYSA-N
XLogP3.31
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze propyl 2-[1,1-dioxo-2-(2-phenylethyl)-1lambda6,2,4-benzothiadiazin-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[2-[3-[2,4-bis(2,2-dimethylpropyl)phenoxy]propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetate
CID 11555700
ethyl 2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetate
CID 20722475
5-tert-butyl-2-methylaniline;ethyl 2-[2-(3-butoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetate
CID 90952255
2-phenylethyl N,N-dipropylcarbamate
CID 11096967
propyl 2-(4-butylphenyl)acetate
CID 112724824
ethyl 2-[2-(2-oxo-2-propoxyethyl)phenyl]acetate
CID 140674199
2-(dimethylamino)ethyl 2-phenylacetate;hydrochloride
CID 2930131
2-(4-fluorophenyl)-3-propyl-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 141486619
propyl 4-hydroxybenzoate;propyl 2-phenylacetate
CID 174922489
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl (3S)-3-phenylbutanoate
CID 7265821
4-phenylbutyl butanoate
CID 59678642
propyl (3S)-3-hydroxy-3-phenylpropanoate
CID 102185519

Frequently Asked Questions

What is the IUPAC name of propyl 2-[1,1-dioxo-2-(2-phenylethyl)-1lambda6,2,4-benzothiadiazin-3-yl]acetate?
The IUPAC name of propyl 2-[1,1-dioxo-2-(2-phenylethyl)-1lambda6,2,4-benzothiadiazin-3-yl]acetate (CID 10215949) is propyl 2-[1,1-dioxo-2-(2-phenylethyl)-1lambda6,2,4-benzothiadiazin-3-yl]acetate.
What is the SMILES notation for propyl 2-[1,1-dioxo-2-(2-phenylethyl)-1lambda6,2,4-benzothiadiazin-3-yl]acetate?
The canonical SMILES for propyl 2-[1,1-dioxo-2-(2-phenylethyl)-1lambda6,2,4-benzothiadiazin-3-yl]acetate is CCCOC(=O)CC1=Nc2ccccc2S(=O)(=O)N1CCc1ccccc1.
What is the InChIKey of propyl 2-[1,1-dioxo-2-(2-phenylethyl)-1lambda6,2,4-benzothiadiazin-3-yl]acetate?
The InChIKey is KMDIBBAYLUJOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-2-14-26-20(23)15-19-21-17-10-6-7-11-18(17)27(24,25)22(19)13-12-16-8-4-3-5-9-16/h3-11H,2,12-15H2,1H3.
What are the key properties of propyl 2-[1,1-dioxo-2-(2-phenylethyl)-1lambda6,2,4-benzothiadiazin-3-yl]acetate?
propyl 2-[1,1-dioxo-2-(2-phenylethyl)-1lambda6,2,4-benzothiadiazin-3-yl]acetate has a molecular weight of 386.47 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[1,1-dioxo-2-(2-phenylethyl)-1lambda6,2,4-benzothiadiazin-3-yl]acetate is sourced from PubChem (CID 10215949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).