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

C29H34N4O5S2 — CID 43964083

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

4-[benzyl(methyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide (PubChem CID 43964083) has the molecular formula C29H34N4O5S2 and a molecular weight of 582.75 g/mol. Its IUPAC name is 4-[benzyl(methyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide.

Molecular Properties

• Compound Name: 4-[benzyl(methyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
• PubChem CID: 43964083
• Molecular Formula: C29H34N4O5S2
• Molecular Weight: 582.75 g/mol
• Exact Mass: 582.20
• IUPAC Name: 4-[benzyl(methyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
• SMILES: COc1cc2nc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)sc2cc1OC
• InChI: InChI=1S/C29H34N4O5S2/c1-31(2)16-9-17-33(29-30-24-18-25(37-4)26(38-5)19-27(24)39-29)28(34)22-12-14-23(15-13-22)40(35,36)32(3)20-21-10-7-6-8-11-21/h6-8,10-15,18-19H,9,16-17,20H2,1-5H3
• InChIKey: QXOLNNQZSAQEMF-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 92.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.75
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[benzyl(methyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide (CID 43964083) is 4-[benzyl(methyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide.

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

The canonical SMILES for 4-[benzyl(methyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide is COc1cc2nc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)sc2cc1OC.

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

The InChIKey is QXOLNNQZSAQEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O5S2/c1-31(2)16-9-17-33(29-30-24-18-25(37-4)26(38-5)19-27(24)39-29)28(34)22-12-14-23(15-13-22)40(35,36)32(3)20-21-10-7-6-8-11-21/h6-8,10-15,18-19H,9,16-17,20H2,1-5H3.

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

4-[benzyl(methyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide has a molecular weight of 582.75 g/mol, XLogP of 4.73, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[benzyl(methyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide is sourced from PubChem (CID 43964083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).