4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide

C27H36N4O5S2 — CID 43958859

About 4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide

4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide (PubChem CID 43958859) has the molecular formula C27H36N4O5S2 and a molecular weight of 560.74 g/mol. Its IUPAC name is 4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide.

Molecular Properties

• Compound Name: 4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide
• PubChem CID: 43958859
• Molecular Formula: C27H36N4O5S2
• Molecular Weight: 560.74 g/mol
• Exact Mass: 560.21
• IUPAC Name: 4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide
• SMILES: CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3cc4c(cc3s2)OCO4)cc1
• InChI: InChI=1S/C27H36N4O5S2/c1-5-7-13-30(14-8-6-2)38(33,34)21-11-9-20(10-12-21)26(32)31(16-15-29(3)4)27-28-22-17-23-24(36-19-35-23)18-25(22)37-27/h9-12,17-18H,5-8,13-16,19H2,1-4H3
• InChIKey: JWIIKMRITSIQEP-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 92.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.74
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide?

The IUPAC name of 4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide (CID 43958859) is 4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide.

What is the SMILES notation for 4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide?

The canonical SMILES for 4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide is CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3cc4c(cc3s2)OCO4)cc1.

What is the InChIKey of 4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide?

The InChIKey is JWIIKMRITSIQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O5S2/c1-5-7-13-30(14-8-6-2)38(33,34)21-11-9-20(10-12-21)26(32)31(16-15-29(3)4)27-28-22-17-23-24(36-19-35-23)18-25(22)37-27/h9-12,17-18H,5-8,13-16,19H2,1-4H3.

What are the key properties of 4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide?

4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide has a molecular weight of 560.74 g/mol, XLogP of 4.82, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dibutylsulfamoyl)-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide is sourced from PubChem (CID 43958859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).