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

C28H32N4O3S2 — CID 43966309

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

4-[butyl(ethyl)sulfamoyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 43966309) has the molecular formula C28H32N4O3S2 and a molecular weight of 536.72 g/mol. Its IUPAC name is 4-[butyl(ethyl)sulfamoyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[butyl(ethyl)sulfamoyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 43966309
• Molecular Formula: C28H32N4O3S2
• Molecular Weight: 536.72 g/mol
• Exact Mass: 536.19
• IUPAC Name: 4-[butyl(ethyl)sulfamoyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• SMILES: CCCCN(CC)S(=O)(=O)c1ccc(C(=O)N(Cc2cccnc2)c2nc3c(C)c(C)ccc3s2)cc1
• InChI: InChI=1S/C28H32N4O3S2/c1-5-7-17-31(6-2)37(34,35)24-13-11-23(12-14-24)27(33)32(19-22-9-8-16-29-18-22)28-30-26-21(4)20(3)10-15-25(26)36-28/h8-16,18H,5-7,17,19H2,1-4H3
• InChIKey: GFNCJXOONRNWHE-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 83.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.72
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[butyl(ethyl)sulfamoyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (CID 43966309) is 4-[butyl(ethyl)sulfamoyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

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

The canonical SMILES for 4-[butyl(ethyl)sulfamoyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is CCCCN(CC)S(=O)(=O)c1ccc(C(=O)N(Cc2cccnc2)c2nc3c(C)c(C)ccc3s2)cc1.

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

The InChIKey is GFNCJXOONRNWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3S2/c1-5-7-17-31(6-2)37(34,35)24-13-11-23(12-14-24)27(33)32(19-22-9-8-16-29-18-22)28-30-26-21(4)20(3)10-15-25(26)36-28/h8-16,18H,5-7,17,19H2,1-4H3.

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

4-[butyl(ethyl)sulfamoyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 536.72 g/mol, XLogP of 5.97, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[butyl(ethyl)sulfamoyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 43966309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).