4-[butyl(ethyl)sulfamoyl]-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide

C27H29ClN4O3S2 — CID 43988239

About 4-[butyl(ethyl)sulfamoyl]-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide

4-[butyl(ethyl)sulfamoyl]-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 43988239) has the molecular formula C27H29ClN4O3S2 and a molecular weight of 557.14 g/mol. Its IUPAC name is 4-[butyl(ethyl)sulfamoyl]-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[butyl(ethyl)sulfamoyl]-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 43988239
• Molecular Formula: C27H29ClN4O3S2
• Molecular Weight: 557.14 g/mol
• Exact Mass: 556.14
• IUPAC Name: 4-[butyl(ethyl)sulfamoyl]-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• SMILES: CCCCN(CC)S(=O)(=O)c1ccc(C(=O)N(Cc2ccccn2)c2nc3c(C)ccc(Cl)c3s2)cc1
• InChI: InChI=1S/C27H29ClN4O3S2/c1-4-6-17-31(5-2)37(34,35)22-13-11-20(12-14-22)26(33)32(18-21-9-7-8-16-29-21)27-30-24-19(3)10-15-23(28)25(24)36-27/h7-16H,4-6,17-18H2,1-3H3
• InChIKey: FCHDDDIUSMBXOV-UHFFFAOYSA-N
• XLogP: 6.31
• 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	557.14
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[butyl(ethyl)sulfamoyl]-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?

The IUPAC name of 4-[butyl(ethyl)sulfamoyl]-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (CID 43988239) is 4-[butyl(ethyl)sulfamoyl]-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

What is the SMILES notation for 4-[butyl(ethyl)sulfamoyl]-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?

The canonical SMILES for 4-[butyl(ethyl)sulfamoyl]-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is CCCCN(CC)S(=O)(=O)c1ccc(C(=O)N(Cc2ccccn2)c2nc3c(C)ccc(Cl)c3s2)cc1.

What is the InChIKey of 4-[butyl(ethyl)sulfamoyl]-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?

The InChIKey is FCHDDDIUSMBXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O3S2/c1-4-6-17-31(5-2)37(34,35)22-13-11-20(12-14-22)26(33)32(18-21-9-7-8-16-29-21)27-30-24-19(3)10-15-23(28)25(24)36-27/h7-16H,4-6,17-18H2,1-3H3.

What are the key properties of 4-[butyl(ethyl)sulfamoyl]-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?

4-[butyl(ethyl)sulfamoyl]-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 557.14 g/mol, XLogP of 6.31, 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-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 43988239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).