4-[butyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide

C27H38N4O4S2 — CID 43963869

About 4-[butyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide

4-[butyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide (PubChem CID 43963869) has the molecular formula C27H38N4O4S2 and a molecular weight of 546.76 g/mol. Its IUPAC name is 4-[butyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-[butyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 43963869
• Molecular Formula: C27H38N4O4S2
• Molecular Weight: 546.76 g/mol
• Exact Mass: 546.23
• IUPAC Name: 4-[butyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
• SMILES: CCCCN(CC)S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3c(OCC)cccc3s2)cc1
• InChI: InChI=1S/C27H38N4O4S2/c1-6-9-19-30(7-2)37(33,34)22-16-14-21(15-17-22)26(32)31(20-11-18-29(4)5)27-28-25-23(35-8-3)12-10-13-24(25)36-27/h10,12-17H,6-9,11,18-20H2,1-5H3
• InChIKey: OJYSUKSVMURLIH-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.76
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[butyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide (CID 43963869) is 4-[butyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide.

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

The canonical SMILES for 4-[butyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide is CCCCN(CC)S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3c(OCC)cccc3s2)cc1.

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

The InChIKey is OJYSUKSVMURLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O4S2/c1-6-9-19-30(7-2)37(33,34)22-16-14-21(15-17-22)26(32)31(20-11-18-29(4)5)27-28-25-23(35-8-3)12-10-13-24(25)36-27/h10,12-17H,6-9,11,18-20H2,1-5H3.

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

4-[butyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 546.76 g/mol, XLogP of 5.10, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[butyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 43963869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).