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

C20H23N3O3S2 — CID 31893109

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

N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-[methyl(propan-2-yl)sulfamoyl]benzamide (PubChem CID 31893109) has the molecular formula C20H23N3O3S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-[methyl(propan-2-yl)sulfamoyl]benzamide.

Molecular Properties

• Compound Name: N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-[methyl(propan-2-yl)sulfamoyl]benzamide
• PubChem CID: 31893109
• Molecular Formula: C20H23N3O3S2
• Molecular Weight: 417.56 g/mol
• Exact Mass: 417.12
• IUPAC Name: N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-[methyl(propan-2-yl)sulfamoyl]benzamide
• SMILES: Cc1ccc(C)c2sc(NC(=O)c3cccc(S(=O)(=O)N(C)C(C)C)c3)nc12
• InChI: InChI=1S/C20H23N3O3S2/c1-12(2)23(5)28(25,26)16-8-6-7-15(11-16)19(24)22-20-21-17-13(3)9-10-14(4)18(17)27-20/h6-12H,1-5H3,(H,21,22,24)
• InChIKey: HVMOSHYVMGWUJX-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.56
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-[methyl(propan-2-yl)sulfamoyl]benzamide (CID 31893109) is N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-[methyl(propan-2-yl)sulfamoyl]benzamide.

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

The canonical SMILES for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-[methyl(propan-2-yl)sulfamoyl]benzamide is Cc1ccc(C)c2sc(NC(=O)c3cccc(S(=O)(=O)N(C)C(C)C)c3)nc12.

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

The InChIKey is HVMOSHYVMGWUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S2/c1-12(2)23(5)28(25,26)16-8-6-7-15(11-16)19(24)22-20-21-17-13(3)9-10-14(4)18(17)27-20/h6-12H,1-5H3,(H,21,22,24).

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

N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-[methyl(propan-2-yl)sulfamoyl]benzamide has a molecular weight of 417.56 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-[methyl(propan-2-yl)sulfamoyl]benzamide is sourced from PubChem (CID 31893109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).