4-(dibutylsulfamoyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide

C30H36N4O4S2 — CID 43987937

About 4-(dibutylsulfamoyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide

4-(dibutylsulfamoyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 43987937) has the molecular formula C30H36N4O4S2 and a molecular weight of 580.78 g/mol. Its IUPAC name is 4-(dibutylsulfamoyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-(dibutylsulfamoyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 43987937
• Molecular Formula: C30H36N4O4S2
• Molecular Weight: 580.78 g/mol
• Exact Mass: 580.22
• IUPAC Name: 4-(dibutylsulfamoyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• SMILES: CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)N(Cc2ccccn2)c2nc3ccc(OCC)cc3s2)cc1
• InChI: InChI=1S/C30H36N4O4S2/c1-4-7-19-33(20-8-5-2)40(36,37)26-15-12-23(13-16-26)29(35)34(22-24-11-9-10-18-31-24)30-32-27-17-14-25(38-6-3)21-28(27)39-30/h9-18,21H,4-8,19-20,22H2,1-3H3
• InChIKey: LKYMVXDRXIBIRX-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 92.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.78
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(dibutylsulfamoyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?

The IUPAC name of 4-(dibutylsulfamoyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (CID 43987937) is 4-(dibutylsulfamoyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

What is the SMILES notation for 4-(dibutylsulfamoyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?

The canonical SMILES for 4-(dibutylsulfamoyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)N(Cc2ccccn2)c2nc3ccc(OCC)cc3s2)cc1.

What is the InChIKey of 4-(dibutylsulfamoyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?

The InChIKey is LKYMVXDRXIBIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O4S2/c1-4-7-19-33(20-8-5-2)40(36,37)26-15-12-23(13-16-26)29(35)34(22-24-11-9-10-18-31-24)30-32-27-17-14-25(38-6-3)21-28(27)39-30/h9-18,21H,4-8,19-20,22H2,1-3H3.

What are the key properties of 4-(dibutylsulfamoyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?

4-(dibutylsulfamoyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 580.78 g/mol, XLogP of 6.53, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dibutylsulfamoyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 43987937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).