N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(pyridin-2-ylmethyl)benzamide

C28H30N4O4S2 — CID 43988274

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

N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 43988274) has the molecular formula C28H30N4O4S2 and a molecular weight of 550.71 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 43988274
• Molecular Formula: C28H30N4O4S2
• Molecular Weight: 550.71 g/mol
• Exact Mass: 550.17
• IUPAC Name: N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(pyridin-2-ylmethyl)benzamide
• SMILES: Cc1ccc2sc(N(Cc3ccccn3)C(=O)c3ccc(S(=O)(=O)N(C)CC4CCCO4)cc3)nc2c1C
• InChI: InChI=1S/C28H30N4O4S2/c1-19-9-14-25-26(20(19)2)30-28(37-25)32(17-22-7-4-5-15-29-22)27(33)21-10-12-24(13-11-21)38(34,35)31(3)18-23-8-6-16-36-23/h4-5,7,9-15,23H,6,8,16-18H2,1-3H3
• InChIKey: DWQQUFQGYWWNOQ-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 92.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.71
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(pyridin-2-ylmethyl)benzamide (CID 43988274) is N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(pyridin-2-ylmethyl)benzamide.

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

The canonical SMILES for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(pyridin-2-ylmethyl)benzamide is Cc1ccc2sc(N(Cc3ccccn3)C(=O)c3ccc(S(=O)(=O)N(C)CC4CCCO4)cc3)nc2c1C.

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

The InChIKey is DWQQUFQGYWWNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4S2/c1-19-9-14-25-26(20(19)2)30-28(37-25)32(17-22-7-4-5-15-29-22)27(33)21-10-12-24(13-11-21)38(34,35)31(3)18-23-8-6-16-36-23/h4-5,7,9-15,23H,6,8,16-18H2,1-3H3.

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

N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 550.71 g/mol, XLogP of 4.95, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 43988274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).