4-[butyl(ethyl)sulfamoyl]-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide

C26H28ClN3O4S2 — CID 44949654

About 4-[butyl(ethyl)sulfamoyl]-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide

4-[butyl(ethyl)sulfamoyl]-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide (PubChem CID 44949654) has the molecular formula C26H28ClN3O4S2 and a molecular weight of 546.11 g/mol. Its IUPAC name is 4-[butyl(ethyl)sulfamoyl]-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[butyl(ethyl)sulfamoyl]-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
• PubChem CID: 44949654
• Molecular Formula: C26H28ClN3O4S2
• Molecular Weight: 546.11 g/mol
• Exact Mass: 545.12
• IUPAC Name: 4-[butyl(ethyl)sulfamoyl]-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
• SMILES: CCCCN(CC)S(=O)(=O)c1ccc(C(=O)N(Cc2ccco2)c2nc3c(C)cc(Cl)cc3s2)cc1
• InChI: InChI=1S/C26H28ClN3O4S2/c1-4-6-13-29(5-2)36(32,33)22-11-9-19(10-12-22)25(31)30(17-21-8-7-14-34-21)26-28-24-18(3)15-20(27)16-23(24)35-26/h7-12,14-16H,4-6,13,17H2,1-3H3
• InChIKey: WEEKTPRENQHANL-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 83.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.11
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[butyl(ethyl)sulfamoyl]-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide?

The IUPAC name of 4-[butyl(ethyl)sulfamoyl]-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide (CID 44949654) is 4-[butyl(ethyl)sulfamoyl]-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide.

What is the SMILES notation for 4-[butyl(ethyl)sulfamoyl]-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide?

The canonical SMILES for 4-[butyl(ethyl)sulfamoyl]-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide is CCCCN(CC)S(=O)(=O)c1ccc(C(=O)N(Cc2ccco2)c2nc3c(C)cc(Cl)cc3s2)cc1.

What is the InChIKey of 4-[butyl(ethyl)sulfamoyl]-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide?

The InChIKey is WEEKTPRENQHANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O4S2/c1-4-6-13-29(5-2)36(32,33)22-11-9-19(10-12-22)25(31)30(17-21-8-7-14-34-21)26-28-24-18(3)15-20(27)16-23(24)35-26/h7-12,14-16H,4-6,13,17H2,1-3H3.

What are the key properties of 4-[butyl(ethyl)sulfamoyl]-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide?

4-[butyl(ethyl)sulfamoyl]-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide has a molecular weight of 546.11 g/mol, XLogP of 6.51, 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-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 44949654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).