methyl 3-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanylmethyl]-4-methoxybenzoate

C21H24N2O5S2 — CID 16956410

IUPACmethyl 3-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanylmethyl]-4-methoxybenzoate
SMILESCCCCN1C(SCc2cc(C(=O)OC)ccc2OC)=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C21H24N2O5S2/c1-4-5-12-23-17-8-6-7-9-19(17)30(25,26)22-21(23)29-14-16-13-15(20(24)28-3)10-11-18(16)27-2/h6-11,13H,4-5,12,14H2,1-3H3
InChIKeyBHWMKZHYAZZESW-UHFFFAOYSA-N
MW448.57 g/mol
LogP4.08
Rot. Bonds7

About methyl 3-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanylmethyl]-4-methoxybenzoate

methyl 3-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanylmethyl]-4-methoxybenzoate (PubChem CID 16956410) has the molecular formula C21H24N2O5S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is methyl 3-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanylmethyl]-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanylmethyl]-4-methoxybenzoate
PubChem CID16956410
Molecular FormulaC21H24N2O5S2
Molecular Weight448.57 g/mol
Exact Mass448.11
IUPAC Namemethyl 3-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanylmethyl]-4-methoxybenzoate
SMILESCCCCN1C(SCc2cc(C(=O)OC)ccc2OC)=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C21H24N2O5S2/c1-4-5-12-23-17-8-6-7-9-19(17)30(25,26)22-21(23)29-14-16-13-15(20(24)28-3)10-11-18(16)27-2/h6-11,13H,4-5,12,14H2,1-3H3
InChIKeyBHWMKZHYAZZESW-UHFFFAOYSA-N
XLogP4.08
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 3-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanylmethyl]-4-methoxybenzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanylmethyl]-4-methoxybenzoate
CID 22589351
4-butyl-3-[(2-chlorophenyl)methylsulfanyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 9153865
2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 22589091
ethyl 2-[[2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate
CID 16956394
2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 8669473
2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 18591986
(4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 22587532
methyl 3-[[2-(3-ethylphenyl)-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate
CID 16876031
methyl 3-[[2-(4-ethoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate
CID 18591788
3-[(4-nitrophenyl)methylsulfanyl]-4-propyl-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 46369423
methyl 3-[[2-(3-chlorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate
CID 18591391
2-[(1,1-dioxo-4-propyl-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 16824588

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanylmethyl]-4-methoxybenzoate?
The IUPAC name of methyl 3-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanylmethyl]-4-methoxybenzoate (CID 16956410) is methyl 3-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanylmethyl]-4-methoxybenzoate.
What is the SMILES notation for methyl 3-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanylmethyl]-4-methoxybenzoate?
The canonical SMILES for methyl 3-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanylmethyl]-4-methoxybenzoate is CCCCN1C(SCc2cc(C(=O)OC)ccc2OC)=NS(=O)(=O)c2ccccc21.
What is the InChIKey of methyl 3-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanylmethyl]-4-methoxybenzoate?
The InChIKey is BHWMKZHYAZZESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S2/c1-4-5-12-23-17-8-6-7-9-19(17)30(25,26)22-21(23)29-14-16-13-15(20(24)28-3)10-11-18(16)27-2/h6-11,13H,4-5,12,14H2,1-3H3.
What are the key properties of methyl 3-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanylmethyl]-4-methoxybenzoate?
methyl 3-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanylmethyl]-4-methoxybenzoate has a molecular weight of 448.57 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanylmethyl]-4-methoxybenzoate is sourced from PubChem (CID 16956410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).