4-[bis(2-methoxyethyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide

C27H38N4O7S2 — CID 43964089

About 4-[bis(2-methoxyethyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide

4-[bis(2-methoxyethyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide (PubChem CID 43964089) has the molecular formula C27H38N4O7S2 and a molecular weight of 594.76 g/mol. Its IUPAC name is 4-[bis(2-methoxyethyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide.

Molecular Properties

• Compound Name: 4-[bis(2-methoxyethyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
• PubChem CID: 43964089
• Molecular Formula: C27H38N4O7S2
• Molecular Weight: 594.76 g/mol
• Exact Mass: 594.22
• IUPAC Name: 4-[bis(2-methoxyethyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
• SMILES: COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3cc(OC)c(OC)cc3s2)cc1
• InChI: InChI=1S/C27H38N4O7S2/c1-29(2)12-7-13-31(27-28-22-18-23(37-5)24(38-6)19-25(22)39-27)26(32)20-8-10-21(11-9-20)40(33,34)30(14-16-35-3)15-17-36-4/h8-11,18-19H,7,12-17H2,1-6H3
• InChIKey: KYERPALFYSFRQG-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 110.74 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.76
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 4-[bis(2-methoxyethyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide (CID 43964089) is 4-[bis(2-methoxyethyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide.

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

The canonical SMILES for 4-[bis(2-methoxyethyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide is COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3cc(OC)c(OC)cc3s2)cc1.

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

The InChIKey is KYERPALFYSFRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O7S2/c1-29(2)12-7-13-31(27-28-22-18-23(37-5)24(38-6)19-25(22)39-27)26(32)20-8-10-21(11-9-20)40(33,34)30(14-16-35-3)15-17-36-4/h8-11,18-19H,7,12-17H2,1-6H3.

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

4-[bis(2-methoxyethyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide has a molecular weight of 594.76 g/mol, XLogP of 3.20, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis(2-methoxyethyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide is sourced from PubChem (CID 43964089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).