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

C26H27ClN4O3S2 — CID 43988304

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

4-[butyl(methyl)sulfamoyl]-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 43988304) has the molecular formula C26H27ClN4O3S2 and a molecular weight of 543.11 g/mol. Its IUPAC name is 4-[butyl(methyl)sulfamoyl]-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[butyl(methyl)sulfamoyl]-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 43988304
• Molecular Formula: C26H27ClN4O3S2
• Molecular Weight: 543.11 g/mol
• Exact Mass: 542.12
• IUPAC Name: 4-[butyl(methyl)sulfamoyl]-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• SMILES: CCCCN(C)S(=O)(=O)c1ccc(C(=O)N(Cc2ccccn2)c2nc3c(C)c(Cl)ccc3s2)cc1
• InChI: InChI=1S/C26H27ClN4O3S2/c1-4-5-16-30(3)36(33,34)21-11-9-19(10-12-21)25(32)31(17-20-8-6-7-15-28-20)26-29-24-18(2)22(27)13-14-23(24)35-26/h6-15H,4-5,16-17H2,1-3H3
• InChIKey: NNYBHHGSXQCAQQ-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 83.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.11
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[butyl(methyl)sulfamoyl]-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (CID 43988304) is 4-[butyl(methyl)sulfamoyl]-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

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

The canonical SMILES for 4-[butyl(methyl)sulfamoyl]-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is CCCCN(C)S(=O)(=O)c1ccc(C(=O)N(Cc2ccccn2)c2nc3c(C)c(Cl)ccc3s2)cc1.

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

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

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

4-[butyl(methyl)sulfamoyl]-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 543.11 g/mol, XLogP of 5.92, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[butyl(methyl)sulfamoyl]-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 43988304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).