N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide

C27H36N4O6S2 — CID 43964371

About N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide (PubChem CID 43964371) has the molecular formula C27H36N4O6S2 and a molecular weight of 576.74 g/mol. Its IUPAC name is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide.

Molecular Properties

• Compound Name: N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide
• PubChem CID: 43964371
• Molecular Formula: C27H36N4O6S2
• Molecular Weight: 576.74 g/mol
• Exact Mass: 576.21
• IUPAC Name: N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide
• SMILES: COc1ccc(OC)c2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)CC4CCCO4)cc3)nc12
• InChI: InChI=1S/C27H36N4O6S2/c1-29(2)15-7-16-31(27-28-24-22(35-4)13-14-23(36-5)25(24)38-27)26(32)19-9-11-21(12-10-19)39(33,34)30(3)18-20-8-6-17-37-20/h9-14,20H,6-8,15-18H2,1-5H3
• InChIKey: CZORBXCKCUSDQG-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 101.51 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.74
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide?

The IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide (CID 43964371) is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide.

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

The canonical SMILES for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide is COc1ccc(OC)c2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)CC4CCCO4)cc3)nc12.

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

The InChIKey is CZORBXCKCUSDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O6S2/c1-29(2)15-7-16-31(27-28-24-22(35-4)13-14-23(36-5)25(24)38-27)26(32)19-9-11-21(12-10-19)39(33,34)30(3)18-20-8-6-17-37-20/h9-14,20H,6-8,15-18H2,1-5H3.

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

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide has a molecular weight of 576.74 g/mol, XLogP of 3.71, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide is sourced from PubChem (CID 43964371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).