4-methyl-3-[(2-methylphenyl)sulfamoyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide

C25H25N3O4S2 — CID 100553095

About 4-methyl-3-[(2-methylphenyl)sulfamoyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide

4-methyl-3-[(2-methylphenyl)sulfamoyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide (PubChem CID 100553095) has the molecular formula C25H25N3O4S2 and a molecular weight of 495.63 g/mol. Its IUPAC name is 4-methyl-3-[(2-methylphenyl)sulfamoyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide.

Molecular Properties

• Compound Name: 4-methyl-3-[(2-methylphenyl)sulfamoyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide
• PubChem CID: 100553095
• Molecular Formula: C25H25N3O4S2
• Molecular Weight: 495.63 g/mol
• Exact Mass: 495.13
• IUPAC Name: 4-methyl-3-[(2-methylphenyl)sulfamoyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide
• SMILES: Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)ccc1C
• InChI: InChI=1S/C25H25N3O4S2/c1-15(2)28-21-12-11-19(14-22(21)33-25(28)30)26-24(29)18-10-9-17(4)23(13-18)34(31,32)27-20-8-6-5-7-16(20)3/h5-15,27H,1-4H3,(H,26,29)
• InChIKey: UUDAVDQQFJATMB-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 97.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.63
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(2-methylphenyl)sulfamoyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide?

The IUPAC name of 4-methyl-3-[(2-methylphenyl)sulfamoyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide (CID 100553095) is 4-methyl-3-[(2-methylphenyl)sulfamoyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide.

What is the SMILES notation for 4-methyl-3-[(2-methylphenyl)sulfamoyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide?

The canonical SMILES for 4-methyl-3-[(2-methylphenyl)sulfamoyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide is Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)ccc1C.

What is the InChIKey of 4-methyl-3-[(2-methylphenyl)sulfamoyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide?

The InChIKey is UUDAVDQQFJATMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S2/c1-15(2)28-21-12-11-19(14-22(21)33-25(28)30)26-24(29)18-10-9-17(4)23(13-18)34(31,32)27-20-8-6-5-7-16(20)3/h5-15,27H,1-4H3,(H,26,29).

What are the key properties of 4-methyl-3-[(2-methylphenyl)sulfamoyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide?

4-methyl-3-[(2-methylphenyl)sulfamoyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide has a molecular weight of 495.63 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-3-[(2-methylphenyl)sulfamoyl]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide is sourced from PubChem (CID 100553095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).