methyl 4-(cyclobutylmethyl)-2-(4-fluorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-6-carboxylate

C20H19FN2O5S — CID 155941546

IUPACmethyl 4-(cyclobutylmethyl)-2-(4-fluorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(CC1CCC1)C(=O)N(c1ccc(F)cc1)S2(=O)=O
InChIInChI=1S/C20H19FN2O5S/c1-28-19(24)14-5-10-18-17(11-14)22(12-13-3-2-4-13)20(25)23(29(18,26)27)16-8-6-15(21)7-9-16/h5-11,13H,2-4,12H2,1H3
InChIKeyFSGPKDSVMHKKKL-UHFFFAOYSA-N
MW418.45 g/mol
LogP3.55
Rot. Bonds4

About methyl 4-(cyclobutylmethyl)-2-(4-fluorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-6-carboxylate

methyl 4-(cyclobutylmethyl)-2-(4-fluorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-6-carboxylate (PubChem CID 155941546) has the molecular formula C20H19FN2O5S and a molecular weight of 418.45 g/mol. Its IUPAC name is methyl 4-(cyclobutylmethyl)-2-(4-fluorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-(cyclobutylmethyl)-2-(4-fluorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-6-carboxylate
PubChem CID155941546
Molecular FormulaC20H19FN2O5S
Molecular Weight418.45 g/mol
Exact Mass418.10
IUPAC Namemethyl 4-(cyclobutylmethyl)-2-(4-fluorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(CC1CCC1)C(=O)N(c1ccc(F)cc1)S2(=O)=O
InChIInChI=1S/C20H19FN2O5S/c1-28-19(24)14-5-10-18-17(11-14)22(12-13-3-2-4-13)20(25)23(29(18,26)27)16-8-6-15(21)7-9-16/h5-11,13H,2-4,12H2,1H3
InChIKeyFSGPKDSVMHKKKL-UHFFFAOYSA-N
XLogP3.55
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-(cyclobutylmethyl)-2-(4-fluorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-6-carboxylate with MolForge

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Related Compounds

methyl 4-(cyclobutylmethyl)-3-oxo-1,4-benzoxazine-6-carboxylate
CID 126655700
4-(cyclobutylmethyl)-2-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 72721890
methyl 1-(cyclobutylmethyl)-2-methylindole-6-carboxylate
CID 171845799
methyl 4-ethyl-1,1,3-trioxo-1λ6,4-benzothiazine-6-carboxylate
CID 67635979
methyl 3-amino-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate
CID 91684402
2-(4-ethylphenyl)-4-[(4-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 7470827
methyl 9-(cyclohexylmethyl)-7-methoxycarbazole-3-carboxylate
CID 56651695
CID 170307924
CID 170307924
dimethyl 4-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxylate
CID 18476032
methyl 3-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-4-oxoquinazoline-7-carboxylate
CID 53200456
methyl 3-methyl-1,1-dioxo-2H-1,3-benzothiazole-5-carboxylate
CID 19355027
sodium;hydride;methyl 4-fluorobenzoate
CID 174143193

Frequently Asked Questions

What is the IUPAC name of methyl 4-(cyclobutylmethyl)-2-(4-fluorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-6-carboxylate?
The IUPAC name of methyl 4-(cyclobutylmethyl)-2-(4-fluorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-6-carboxylate (CID 155941546) is methyl 4-(cyclobutylmethyl)-2-(4-fluorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-6-carboxylate.
What is the SMILES notation for methyl 4-(cyclobutylmethyl)-2-(4-fluorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-6-carboxylate?
The canonical SMILES for methyl 4-(cyclobutylmethyl)-2-(4-fluorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-6-carboxylate is COC(=O)c1ccc2c(c1)N(CC1CCC1)C(=O)N(c1ccc(F)cc1)S2(=O)=O.
What is the InChIKey of methyl 4-(cyclobutylmethyl)-2-(4-fluorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-6-carboxylate?
The InChIKey is FSGPKDSVMHKKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O5S/c1-28-19(24)14-5-10-18-17(11-14)22(12-13-3-2-4-13)20(25)23(29(18,26)27)16-8-6-15(21)7-9-16/h5-11,13H,2-4,12H2,1H3.
What are the key properties of methyl 4-(cyclobutylmethyl)-2-(4-fluorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-6-carboxylate?
methyl 4-(cyclobutylmethyl)-2-(4-fluorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-6-carboxylate has a molecular weight of 418.45 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(cyclobutylmethyl)-2-(4-fluorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-6-carboxylate is sourced from PubChem (CID 155941546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).