4-(dibutylsulfamoyl)-N-[2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide

C30H43N5O4S2 — CID 121038882

About 4-(dibutylsulfamoyl)-N-[2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide

4-(dibutylsulfamoyl)-N-[2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide (PubChem CID 121038882) has the molecular formula C30H43N5O4S2 and a molecular weight of 601.84 g/mol. Its IUPAC name is 4-(dibutylsulfamoyl)-N-[2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-(dibutylsulfamoyl)-N-[2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
• PubChem CID: 121038882
• Molecular Formula: C30H43N5O4S2
• Molecular Weight: 601.84 g/mol
• Exact Mass: 601.28
• IUPAC Name: 4-(dibutylsulfamoyl)-N-[2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
• SMILES: CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)NCCN2CCN(c3nc4ccc(OCC)cc4s3)CC2)cc1
• InChI: InChI=1S/C30H43N5O4S2/c1-4-7-16-35(17-8-5-2)41(37,38)26-12-9-24(10-13-26)29(36)31-15-18-33-19-21-34(22-20-33)30-32-27-14-11-25(39-6-3)23-28(27)40-30/h9-14,23H,4-8,15-22H2,1-3H3,(H,31,36)
• InChIKey: XERHBMMRZQXJNA-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 95.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.84
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-(dibutylsulfamoyl)-N-[2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide (CID 121038882) is 4-(dibutylsulfamoyl)-N-[2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide.

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

The canonical SMILES for 4-(dibutylsulfamoyl)-N-[2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide is CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)NCCN2CCN(c3nc4ccc(OCC)cc4s3)CC2)cc1.

What is the InChIKey of 4-(dibutylsulfamoyl)-N-[2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide?

The InChIKey is XERHBMMRZQXJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N5O4S2/c1-4-7-16-35(17-8-5-2)41(37,38)26-12-9-24(10-13-26)29(36)31-15-18-33-19-21-34(22-20-33)30-32-27-14-11-25(39-6-3)23-28(27)40-30/h9-14,23H,4-8,15-22H2,1-3H3,(H,31,36).

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

4-(dibutylsulfamoyl)-N-[2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide has a molecular weight of 601.84 g/mol, XLogP of 4.84, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dibutylsulfamoyl)-N-[2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide is sourced from PubChem (CID 121038882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).