4-[butyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide

C27H38N4O4S2 — CID 43964315

About 4-[butyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide

4-[butyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 43964315) 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-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-[butyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 43964315
• 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-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
• SMILES: CCCCN(CC)S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3c(OC)ccc(C)c3s2)cc1
• InChI: InChI=1S/C27H38N4O4S2/c1-7-9-18-30(8-2)37(33,34)22-14-12-21(13-15-22)26(32)31(19-10-17-29(4)5)27-28-24-23(35-6)16-11-20(3)25(24)36-27/h11-16H,7-10,17-19H2,1-6H3
• InChIKey: PPQRCWJABLJUGW-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.76
LogP ≤ 5	5.02
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-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of 4-[butyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide (CID 43964315) is 4-[butyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide.

What is the SMILES notation for 4-[butyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide?

The canonical SMILES for 4-[butyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide is CCCCN(CC)S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3c(OC)ccc(C)c3s2)cc1.

What is the InChIKey of 4-[butyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide?

The InChIKey is PPQRCWJABLJUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O4S2/c1-7-9-18-30(8-2)37(33,34)22-14-12-21(13-15-22)26(32)31(19-10-17-29(4)5)27-28-24-23(35-6)16-11-20(3)25(24)36-27/h11-16H,7-10,17-19H2,1-6H3.

What are the key properties of 4-[butyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide?

4-[butyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 546.76 g/mol, XLogP of 5.02, 13 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-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 43964315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).