4-[butyl(methyl)sulfamoyl]-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide

C23H27N3O5S2 — CID 41135576

About 4-[butyl(methyl)sulfamoyl]-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide

4-[butyl(methyl)sulfamoyl]-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide (PubChem CID 41135576) has the molecular formula C23H27N3O5S2 and a molecular weight of 489.62 g/mol. Its IUPAC name is 4-[butyl(methyl)sulfamoyl]-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide.

Molecular Properties

• Compound Name: 4-[butyl(methyl)sulfamoyl]-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
• PubChem CID: 41135576
• Molecular Formula: C23H27N3O5S2
• Molecular Weight: 489.62 g/mol
• Exact Mass: 489.14
• IUPAC Name: 4-[butyl(methyl)sulfamoyl]-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
• SMILES: CCCCN(C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc4c(cc3n2CCC)OCO4)cc1
• InChI: InChI=1S/C23H27N3O5S2/c1-4-6-12-25(3)33(28,29)17-9-7-16(8-10-17)22(27)24-23-26(11-5-2)18-13-19-20(31-15-30-19)14-21(18)32-23/h7-10,13-14H,4-6,11-12,15H2,1-3H3/b24-23-
• InChIKey: ZSPMKDMWRBEWIP-VHXPQNKSSA-N
• XLogP: 4.00
• TPSA: 90.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.62
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[butyl(methyl)sulfamoyl]-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide?

The IUPAC name of 4-[butyl(methyl)sulfamoyl]-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide (CID 41135576) is 4-[butyl(methyl)sulfamoyl]-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide.

What is the SMILES notation for 4-[butyl(methyl)sulfamoyl]-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide?

The canonical SMILES for 4-[butyl(methyl)sulfamoyl]-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide is CCCCN(C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc4c(cc3n2CCC)OCO4)cc1.

What is the InChIKey of 4-[butyl(methyl)sulfamoyl]-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide?

The InChIKey is ZSPMKDMWRBEWIP-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H27N3O5S2/c1-4-6-12-25(3)33(28,29)17-9-7-16(8-10-17)22(27)24-23-26(11-5-2)18-13-19-20(31-15-30-19)14-21(18)32-23/h7-10,13-14H,4-6,11-12,15H2,1-3H3/b24-23-.

What are the key properties of 4-[butyl(methyl)sulfamoyl]-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide?

4-[butyl(methyl)sulfamoyl]-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide has a molecular weight of 489.62 g/mol, XLogP of 4.00, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[butyl(methyl)sulfamoyl]-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide is sourced from PubChem (CID 41135576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).