4-[butyl(methyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide

C25H34N4O5S2 — CID 43958965

About 4-[butyl(methyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide

4-[butyl(methyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide (PubChem CID 43958965) has the molecular formula C25H34N4O5S2 and a molecular weight of 534.70 g/mol. Its IUPAC name is 4-[butyl(methyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[butyl(methyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
• PubChem CID: 43958965
• Molecular Formula: C25H34N4O5S2
• Molecular Weight: 534.70 g/mol
• Exact Mass: 534.20
• IUPAC Name: 4-[butyl(methyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
• SMILES: CCCCN(C)S(=O)(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3cc(OC)c(OC)cc3s2)cc1
• InChI: InChI=1S/C25H34N4O5S2/c1-7-8-13-28(4)36(31,32)19-11-9-18(10-12-19)24(30)29(15-14-27(2)3)25-26-20-16-21(33-5)22(34-6)17-23(20)35-25/h9-12,16-17H,7-8,13-15H2,1-6H3
• InChIKey: ORNIAKNNATXBQF-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 92.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.70
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[butyl(methyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide?

The IUPAC name of 4-[butyl(methyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide (CID 43958965) is 4-[butyl(methyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide.

What is the SMILES notation for 4-[butyl(methyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide?

The canonical SMILES for 4-[butyl(methyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide is CCCCN(C)S(=O)(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3cc(OC)c(OC)cc3s2)cc1.

What is the InChIKey of 4-[butyl(methyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide?

The InChIKey is ORNIAKNNATXBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O5S2/c1-7-8-13-28(4)36(31,32)19-11-9-18(10-12-19)24(30)29(15-14-27(2)3)25-26-20-16-21(33-5)22(34-6)17-23(20)35-25/h9-12,16-17H,7-8,13-15H2,1-6H3.

What are the key properties of 4-[butyl(methyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide?

4-[butyl(methyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide has a molecular weight of 534.70 g/mol, XLogP of 3.94, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[butyl(methyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide is sourced from PubChem (CID 43958965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).