N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[methyl(propan-2-yl)sulfamoyl]benzamide

C25H27N3O6S2 — CID 44993579

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

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[methyl(propan-2-yl)sulfamoyl]benzamide (PubChem CID 44993579) has the molecular formula C25H27N3O6S2 and a molecular weight of 529.64 g/mol. Its IUPAC name is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[methyl(propan-2-yl)sulfamoyl]benzamide.

Molecular Properties

• Compound Name: N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[methyl(propan-2-yl)sulfamoyl]benzamide
• PubChem CID: 44993579
• Molecular Formula: C25H27N3O6S2
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.13
• IUPAC Name: N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[methyl(propan-2-yl)sulfamoyl]benzamide
• SMILES: COc1ccc(OC)c2sc(N(Cc3ccco3)C(=O)c3ccc(S(=O)(=O)N(C)C(C)C)cc3)nc12
• InChI: InChI=1S/C25H27N3O6S2/c1-16(2)27(3)36(30,31)19-10-8-17(9-11-19)24(29)28(15-18-7-6-14-34-18)25-26-22-20(32-4)12-13-21(33-5)23(22)35-25/h6-14,16H,15H2,1-5H3
• InChIKey: AKOHPVCVFSJMHM-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 102.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[methyl(propan-2-yl)sulfamoyl]benzamide (CID 44993579) is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[methyl(propan-2-yl)sulfamoyl]benzamide.

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

The canonical SMILES for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[methyl(propan-2-yl)sulfamoyl]benzamide is COc1ccc(OC)c2sc(N(Cc3ccco3)C(=O)c3ccc(S(=O)(=O)N(C)C(C)C)cc3)nc12.

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

The InChIKey is AKOHPVCVFSJMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O6S2/c1-16(2)27(3)36(30,31)19-10-8-17(9-11-19)24(29)28(15-18-7-6-14-34-18)25-26-22-20(32-4)12-13-21(33-5)23(22)35-25/h6-14,16H,15H2,1-5H3.

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

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[methyl(propan-2-yl)sulfamoyl]benzamide has a molecular weight of 529.64 g/mol, XLogP of 4.78, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-4-[methyl(propan-2-yl)sulfamoyl]benzamide is sourced from PubChem (CID 44993579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).