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

C24H22N2O5S2 — CID 22589351

IUPACmethyl 3-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanylmethyl]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(CSC2=NS(=O)(=O)c3ccccc3N2Cc2ccccc2)c1
InChIInChI=1S/C24H22N2O5S2/c1-30-21-13-12-18(23(27)31-2)14-19(21)16-32-24-25-33(28,29)22-11-7-6-10-20(22)26(24)15-17-8-4-3-5-9-17/h3-14H,15-16H2,1-2H3
InChIKeyGDJNSNIEYFHOCI-UHFFFAOYSA-N
MW482.58 g/mol
LogP4.48
Rot. Bonds6

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

methyl 3-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanylmethyl]-4-methoxybenzoate (PubChem CID 22589351) has the molecular formula C24H22N2O5S2 and a molecular weight of 482.58 g/mol. Its IUPAC name is methyl 3-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanylmethyl]-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanylmethyl]-4-methoxybenzoate
PubChem CID22589351
Molecular FormulaC24H22N2O5S2
Molecular Weight482.58 g/mol
Exact Mass482.10
IUPAC Namemethyl 3-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanylmethyl]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(CSC2=NS(=O)(=O)c3ccccc3N2Cc2ccccc2)c1
InChIInChI=1S/C24H22N2O5S2/c1-30-21-13-12-18(23(27)31-2)14-19(21)16-32-24-25-33(28,29)22-11-7-6-10-20(22)26(24)15-17-8-4-3-5-9-17/h3-14H,15-16H2,1-2H3
InChIKeyGDJNSNIEYFHOCI-UHFFFAOYSA-N
XLogP4.48
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 3-[(4-benzyl-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-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanylmethyl]-4-methoxybenzoate
CID 16956410
ethyl 4-[[2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate
CID 22589335
4-benzyl-3-[(3-bromophenyl)methylsulfanyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 22589240
2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-phenylacetamide
CID 22589263
2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 40814476
4-benzyl-3-[(4-nitrophenyl)methylsulfanyl]-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 46369448
methyl 3-[[2-(3-ethylphenyl)-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate
CID 16876031
methyl 3-[[2-(3-chlorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate
CID 18591391
methyl 4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]benzoate
CID 175523929
methyl 3-[[2-(4-ethoxyphenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate
CID 18591788
methyl 2-(2-benzyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl)acetate
CID 95921840
methyl 3-amino-4-benzylsulfanylbenzoate
CID 61312286

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanylmethyl]-4-methoxybenzoate?
The IUPAC name of methyl 3-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanylmethyl]-4-methoxybenzoate (CID 22589351) is methyl 3-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanylmethyl]-4-methoxybenzoate.
What is the SMILES notation for methyl 3-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanylmethyl]-4-methoxybenzoate?
The canonical SMILES for methyl 3-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanylmethyl]-4-methoxybenzoate is COC(=O)c1ccc(OC)c(CSC2=NS(=O)(=O)c3ccccc3N2Cc2ccccc2)c1.
What is the InChIKey of methyl 3-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanylmethyl]-4-methoxybenzoate?
The InChIKey is GDJNSNIEYFHOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5S2/c1-30-21-13-12-18(23(27)31-2)14-19(21)16-32-24-25-33(28,29)22-11-7-6-10-20(22)26(24)15-17-8-4-3-5-9-17/h3-14H,15-16H2,1-2H3.
What are the key properties of methyl 3-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanylmethyl]-4-methoxybenzoate?
methyl 3-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanylmethyl]-4-methoxybenzoate has a molecular weight of 482.58 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanylmethyl]-4-methoxybenzoate is sourced from PubChem (CID 22589351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).