1-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]phenyl]ethyl methanesulfonate

C20H22ClN3O7S3 — CID 135284311

About 1-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]phenyl]ethyl methanesulfonate

1-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]phenyl]ethyl methanesulfonate (PubChem CID 135284311) has the molecular formula C20H22ClN3O7S3 and a molecular weight of 548.06 g/mol. Its IUPAC name is 1-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]phenyl]ethyl methanesulfonate.

Molecular Properties

• Compound Name: 1-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]phenyl]ethyl methanesulfonate
• PubChem CID: 135284311
• Molecular Formula: C20H22ClN3O7S3
• Molecular Weight: 548.06 g/mol
• Exact Mass: 547.03
• IUPAC Name: 1-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]phenyl]ethyl methanesulfonate
• SMILES: COc1ccc(CN(c2ncns2)S(=O)(=O)c2ccc(C(C)OS(C)(=O)=O)c(Cl)c2)c(OC)c1
• InChI: InChI=1S/C20H22ClN3O7S3/c1-13(31-33(4,25)26)17-8-7-16(10-18(17)21)34(27,28)24(20-22-12-23-32-20)11-14-5-6-15(29-2)9-19(14)30-3/h5-10,12-13H,11H2,1-4H3
• InChIKey: SNZBLCOOCQWOEK-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 124.99 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.06
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]phenyl]ethyl methanesulfonate?

The IUPAC name of 1-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]phenyl]ethyl methanesulfonate (CID 135284311) is 1-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]phenyl]ethyl methanesulfonate.

What is the SMILES notation for 1-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]phenyl]ethyl methanesulfonate?

The canonical SMILES for 1-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]phenyl]ethyl methanesulfonate is COc1ccc(CN(c2ncns2)S(=O)(=O)c2ccc(C(C)OS(C)(=O)=O)c(Cl)c2)c(OC)c1.

What is the InChIKey of 1-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]phenyl]ethyl methanesulfonate?

The InChIKey is SNZBLCOOCQWOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O7S3/c1-13(31-33(4,25)26)17-8-7-16(10-18(17)21)34(27,28)24(20-22-12-23-32-20)11-14-5-6-15(29-2)9-19(14)30-3/h5-10,12-13H,11H2,1-4H3.

What are the key properties of 1-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]phenyl]ethyl methanesulfonate?

1-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]phenyl]ethyl methanesulfonate has a molecular weight of 548.06 g/mol, XLogP of 3.64, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,2,4-thiadiazol-5-yl)sulfamoyl]phenyl]ethyl methanesulfonate is sourced from PubChem (CID 135284311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).