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

C29H26N4O5S2 — CID 43966432

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

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 43966432) has the molecular formula C29H26N4O5S2 and a molecular weight of 574.68 g/mol. Its IUPAC name is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 43966432
• Molecular Formula: C29H26N4O5S2
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.13
• IUPAC Name: N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide
• SMILES: COc1ccc(OC)c2sc(N(Cc3cccnc3)C(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)nc12
• InChI: InChI=1S/C29H26N4O5S2/c1-32(22-9-5-4-6-10-22)40(35,36)23-13-11-21(12-14-23)28(34)33(19-20-8-7-17-30-18-20)29-31-26-24(37-2)15-16-25(38-3)27(26)39-29/h4-18H,19H2,1-3H3
• InChIKey: JMSCAVPFMKQGSE-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 101.93 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.68
LogP ≤ 5	5.38
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)-4-[methyl(phenyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide (CID 43966432) is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide.

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

The canonical SMILES for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide is COc1ccc(OC)c2sc(N(Cc3cccnc3)C(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)nc12.

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

The InChIKey is JMSCAVPFMKQGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O5S2/c1-32(22-9-5-4-6-10-22)40(35,36)23-13-11-21(12-14-23)28(34)33(19-20-8-7-17-30-18-20)29-31-26-24(37-2)15-16-25(38-3)27(26)39-29/h4-18H,19H2,1-3H3.

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

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 574.68 g/mol, XLogP of 5.38, 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)-4-[methyl(phenyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 43966432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).