2-[6-[(3-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3,4-dimethoxyphenyl)acetamide

C20H24ClN3O5S — CID 46279768

About 2-[6-[(3-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3,4-dimethoxyphenyl)acetamide

2-[6-[(3-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3,4-dimethoxyphenyl)acetamide (PubChem CID 46279768) has the molecular formula C20H24ClN3O5S and a molecular weight of 453.95 g/mol. Its IUPAC name is 2-[6-[(3-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[6-[(3-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3,4-dimethoxyphenyl)acetamide
• PubChem CID: 46279768
• Molecular Formula: C20H24ClN3O5S
• Molecular Weight: 453.95 g/mol
• Exact Mass: 453.11
• IUPAC Name: 2-[6-[(3-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3,4-dimethoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)CN2CCCN(Cc3cccc(Cl)c3)S2(=O)=O)cc1OC
• InChI: InChI=1S/C20H24ClN3O5S/c1-28-18-8-7-17(12-19(18)29-2)22-20(25)14-24-10-4-9-23(30(24,26)27)13-15-5-3-6-16(21)11-15/h3,5-8,11-12H,4,9-10,13-14H2,1-2H3,(H,22,25)
• InChIKey: UBZUXKRTJPPLSX-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.95
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(3-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3,4-dimethoxyphenyl)acetamide?

The IUPAC name of 2-[6-[(3-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3,4-dimethoxyphenyl)acetamide (CID 46279768) is 2-[6-[(3-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3,4-dimethoxyphenyl)acetamide.

What is the SMILES notation for 2-[6-[(3-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3,4-dimethoxyphenyl)acetamide?

The canonical SMILES for 2-[6-[(3-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3,4-dimethoxyphenyl)acetamide is COc1ccc(NC(=O)CN2CCCN(Cc3cccc(Cl)c3)S2(=O)=O)cc1OC.

What is the InChIKey of 2-[6-[(3-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3,4-dimethoxyphenyl)acetamide?

The InChIKey is UBZUXKRTJPPLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O5S/c1-28-18-8-7-17(12-19(18)29-2)22-20(25)14-24-10-4-9-23(30(24,26)27)13-15-5-3-6-16(21)11-15/h3,5-8,11-12H,4,9-10,13-14H2,1-2H3,(H,22,25).

What are the key properties of 2-[6-[(3-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3,4-dimethoxyphenyl)acetamide?

2-[6-[(3-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 453.95 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(3-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 46279768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).