methyl 4-(2-benzyl-1,1-dioxo-3,4-dihydro-1λ6,2,4-benzothiadiazin-3-yl)benzoate

C22H20N2O4S — CID 4991633

IUPACmethyl 4-(2-benzyl-1,1-dioxo-3,4-dihydro-1λ6,2,4-benzothiadiazin-3-yl)benzoate
SMILESCOC(=O)c1ccc(C2Nc3ccccc3S(=O)(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C22H20N2O4S/c1-28-22(25)18-13-11-17(12-14-18)21-23-19-9-5-6-10-20(19)29(26,27)24(21)15-16-7-3-2-4-8-16/h2-14,21,23H,15H2,1H3
InChIKeyHMHGSVIJRVPWQN-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.79
Rot. Bonds4

About methyl 4-(2-benzyl-1,1-dioxo-3,4-dihydro-1λ6,2,4-benzothiadiazin-3-yl)benzoate

methyl 4-(2-benzyl-1,1-dioxo-3,4-dihydro-1λ6,2,4-benzothiadiazin-3-yl)benzoate (PubChem CID 4991633) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is methyl 4-(2-benzyl-1,1-dioxo-3,4-dihydro-1λ6,2,4-benzothiadiazin-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-benzyl-1,1-dioxo-3,4-dihydro-1λ6,2,4-benzothiadiazin-3-yl)benzoate
PubChem CID4991633
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Namemethyl 4-(2-benzyl-1,1-dioxo-3,4-dihydro-1λ6,2,4-benzothiadiazin-3-yl)benzoate
SMILESCOC(=O)c1ccc(C2Nc3ccccc3S(=O)(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C22H20N2O4S/c1-28-22(25)18-13-11-17(12-14-18)21-23-19-9-5-6-10-20(19)29(26,27)24(21)15-16-7-3-2-4-8-16/h2-14,21,23H,15H2,1H3
InChIKeyHMHGSVIJRVPWQN-UHFFFAOYSA-N
XLogP3.79
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-(2-benzyl-1,1-dioxo-3,4-dihydro-1λ6,2,4-benzothiadiazin-3-yl)benzoate with MolForge

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Related Compounds

(3S)-2-benzyl-3-(4-ethylphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 26987264
2-benzyl-3-(4-fluorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 3591975
(3S)-2-benzyl-3-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1lambda6,2,4-benzothiadiazine 1,1-dioxide
CID 988394
2-[2-(4-chlorophenyl)ethyl]-3-(4-ethylphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 46319205
(3S)-2-[2-(4-chlorophenyl)ethyl]-3-(4-methylphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 92867932
methyl 4-[(2S)-4-oxo-3-propyl-1,2-dihydroquinazolin-2-yl]benzoate
CID 9008981
methyl 4-(1,3-dibenzyl-1,3-diazinan-2-yl)benzoate
CID 992690
methyl 4-(1-benzyl-3-methyl-4-oxoazetidin-2-yl)benzoate
CID 122231365
[2-(benzylamino)-2-oxoethyl] 4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)benzoate
CID 46319173
ethyl 3-benzyl-6-(4-methoxycarbonylphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 4876075
methyl 4-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]benzoate
CID 994206
methyl 4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]benzoate
CID 175523929

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-benzyl-1,1-dioxo-3,4-dihydro-1λ6,2,4-benzothiadiazin-3-yl)benzoate?
The IUPAC name of methyl 4-(2-benzyl-1,1-dioxo-3,4-dihydro-1λ6,2,4-benzothiadiazin-3-yl)benzoate (CID 4991633) is methyl 4-(2-benzyl-1,1-dioxo-3,4-dihydro-1λ6,2,4-benzothiadiazin-3-yl)benzoate.
What is the SMILES notation for methyl 4-(2-benzyl-1,1-dioxo-3,4-dihydro-1λ6,2,4-benzothiadiazin-3-yl)benzoate?
The canonical SMILES for methyl 4-(2-benzyl-1,1-dioxo-3,4-dihydro-1λ6,2,4-benzothiadiazin-3-yl)benzoate is COC(=O)c1ccc(C2Nc3ccccc3S(=O)(=O)N2Cc2ccccc2)cc1.
What is the InChIKey of methyl 4-(2-benzyl-1,1-dioxo-3,4-dihydro-1λ6,2,4-benzothiadiazin-3-yl)benzoate?
The InChIKey is HMHGSVIJRVPWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-28-22(25)18-13-11-17(12-14-18)21-23-19-9-5-6-10-20(19)29(26,27)24(21)15-16-7-3-2-4-8-16/h2-14,21,23H,15H2,1H3.
What are the key properties of methyl 4-(2-benzyl-1,1-dioxo-3,4-dihydro-1λ6,2,4-benzothiadiazin-3-yl)benzoate?
methyl 4-(2-benzyl-1,1-dioxo-3,4-dihydro-1λ6,2,4-benzothiadiazin-3-yl)benzoate has a molecular weight of 408.48 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-benzyl-1,1-dioxo-3,4-dihydro-1λ6,2,4-benzothiadiazin-3-yl)benzoate is sourced from PubChem (CID 4991633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).