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

C29H34N4O4S2 — CID 43963875

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

N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide (PubChem CID 43963875) has the molecular formula C29H34N4O4S2 and a molecular weight of 566.75 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide.

Molecular Properties

• Compound Name: N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide
• PubChem CID: 43963875
• Molecular Formula: C29H34N4O4S2
• Molecular Weight: 566.75 g/mol
• Exact Mass: 566.20
• IUPAC Name: N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide
• SMILES: CCOc1cccc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N(CC)c4ccccc4)cc3)nc12
• InChI: InChI=1S/C29H34N4O4S2/c1-5-33(23-12-8-7-9-13-23)39(35,36)24-18-16-22(17-19-24)28(34)32(21-11-20-31(3)4)29-30-27-25(37-6-2)14-10-15-26(27)38-29/h7-10,12-19H,5-6,11,20-21H2,1-4H3
• InChIKey: QQBISICZRSKIDN-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.75
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide (CID 43963875) is N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide.

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

The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide is CCOc1cccc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N(CC)c4ccccc4)cc3)nc12.

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

The InChIKey is QQBISICZRSKIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O4S2/c1-5-33(23-12-8-7-9-13-23)39(35,36)24-18-16-22(17-19-24)28(34)32(21-11-20-31(3)4)29-30-27-25(37-6-2)14-10-15-26(27)38-29/h7-10,12-19H,5-6,11,20-21H2,1-4H3.

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

N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide has a molecular weight of 566.75 g/mol, XLogP of 5.51, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide is sourced from PubChem (CID 43963875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).