4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide

C21H27N3O4S2 — CID 18560843

About 4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide

4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 18560843) has the molecular formula C21H27N3O4S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is 4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 18560843
• Molecular Formula: C21H27N3O4S2
• Molecular Weight: 449.60 g/mol
• Exact Mass: 449.14
• IUPAC Name: 4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
• SMILES: CC1CCc2nc(NC(=O)c3ccc(S(=O)(=O)N(C)CC4CCCO4)cc3)sc2C1
• InChI: InChI=1S/C21H27N3O4S2/c1-14-5-10-18-19(12-14)29-21(22-18)23-20(25)15-6-8-17(9-7-15)30(26,27)24(2)13-16-4-3-11-28-16/h6-9,14,16H,3-5,10-13H2,1-2H3,(H,22,23,25)
• InChIKey: HKDIMMDLGJOJHC-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.60
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of 4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide (CID 18560843) is 4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide.

What is the SMILES notation for 4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?

The canonical SMILES for 4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide is CC1CCc2nc(NC(=O)c3ccc(S(=O)(=O)N(C)CC4CCCO4)cc3)sc2C1.

What is the InChIKey of 4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?

The InChIKey is HKDIMMDLGJOJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S2/c1-14-5-10-18-19(12-14)29-21(22-18)23-20(25)15-6-8-17(9-7-15)30(26,27)24(2)13-16-4-3-11-28-16/h6-9,14,16H,3-5,10-13H2,1-2H3,(H,22,23,25).

What are the key properties of 4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?

4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 449.60 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 18560843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).