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

C26H27ClN4O3S2 — CID 43987792

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

4-[butyl(ethyl)sulfamoyl]-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 43987792) has the molecular formula C26H27ClN4O3S2 and a molecular weight of 543.11 g/mol. Its IUPAC name is 4-[butyl(ethyl)sulfamoyl]-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[butyl(ethyl)sulfamoyl]-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 43987792
• Molecular Formula: C26H27ClN4O3S2
• Molecular Weight: 543.11 g/mol
• Exact Mass: 542.12
• IUPAC Name: 4-[butyl(ethyl)sulfamoyl]-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• SMILES: CCCCN(CC)S(=O)(=O)c1ccc(C(=O)N(Cc2ccccn2)c2nc3c(Cl)cccc3s2)cc1
• InChI: InChI=1S/C26H27ClN4O3S2/c1-3-5-17-30(4-2)36(33,34)21-14-12-19(13-15-21)25(32)31(18-20-9-6-7-16-28-20)26-29-24-22(27)10-8-11-23(24)35-26/h6-16H,3-5,17-18H2,1-2H3
• InChIKey: DPJPBAJYTGWANI-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 83.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.11
LogP ≤ 5	6.00
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-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?

The IUPAC name of 4-[butyl(ethyl)sulfamoyl]-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (CID 43987792) is 4-[butyl(ethyl)sulfamoyl]-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

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

The canonical SMILES for 4-[butyl(ethyl)sulfamoyl]-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is CCCCN(CC)S(=O)(=O)c1ccc(C(=O)N(Cc2ccccn2)c2nc3c(Cl)cccc3s2)cc1.

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

The InChIKey is DPJPBAJYTGWANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O3S2/c1-3-5-17-30(4-2)36(33,34)21-14-12-19(13-15-21)25(32)31(18-20-9-6-7-16-28-20)26-29-24-22(27)10-8-11-23(24)35-26/h6-16H,3-5,17-18H2,1-2H3.

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

4-[butyl(ethyl)sulfamoyl]-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 543.11 g/mol, XLogP of 6.00, 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-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 43987792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).