4-[butyl(ethyl)sulfamoyl]-N-(4,5-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide

C22H25Cl2N3O3S2 — CID 4122255

About 4-[butyl(ethyl)sulfamoyl]-N-(4,5-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide

4-[butyl(ethyl)sulfamoyl]-N-(4,5-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 4122255) has the molecular formula C22H25Cl2N3O3S2 and a molecular weight of 514.50 g/mol. Its IUPAC name is 4-[butyl(ethyl)sulfamoyl]-N-(4,5-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 4-[butyl(ethyl)sulfamoyl]-N-(4,5-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
• PubChem CID: 4122255
• Molecular Formula: C22H25Cl2N3O3S2
• Molecular Weight: 514.50 g/mol
• Exact Mass: 513.07
• IUPAC Name: 4-[butyl(ethyl)sulfamoyl]-N-(4,5-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
• SMILES: CCCCN(CC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3ccc(Cl)c(Cl)c3n2CC)cc1
• InChI: InChI=1S/C22H25Cl2N3O3S2/c1-4-7-14-26(5-2)32(29,30)16-10-8-15(9-11-16)21(28)25-22-27(6-3)20-18(31-22)13-12-17(23)19(20)24/h8-13H,4-7,14H2,1-3H3/b25-22-
• InChIKey: BVJVVMYRSSKALK-LVWGJNHUSA-N
• XLogP: 5.58
• TPSA: 71.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.50
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[butyl(ethyl)sulfamoyl]-N-(4,5-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide (CID 4122255) is 4-[butyl(ethyl)sulfamoyl]-N-(4,5-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide.

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

The canonical SMILES for 4-[butyl(ethyl)sulfamoyl]-N-(4,5-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide is CCCCN(CC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3ccc(Cl)c(Cl)c3n2CC)cc1.

What is the InChIKey of 4-[butyl(ethyl)sulfamoyl]-N-(4,5-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide?

The InChIKey is BVJVVMYRSSKALK-LVWGJNHUSA-N. The full InChI is InChI=1S/C22H25Cl2N3O3S2/c1-4-7-14-26(5-2)32(29,30)16-10-8-15(9-11-16)21(28)25-22-27(6-3)20-18(31-22)13-12-17(23)19(20)24/h8-13H,4-7,14H2,1-3H3/b25-22-.

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

4-[butyl(ethyl)sulfamoyl]-N-(4,5-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 514.50 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[butyl(ethyl)sulfamoyl]-N-(4,5-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 4122255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).