4-[bis(2-methylpropyl)sulfamoyl]-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)benzamide

C23H28ClN3O3S2 — CID 3567285

About 4-[bis(2-methylpropyl)sulfamoyl]-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)benzamide

4-[bis(2-methylpropyl)sulfamoyl]-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 3567285) has the molecular formula C23H28ClN3O3S2 and a molecular weight of 494.08 g/mol. Its IUPAC name is 4-[bis(2-methylpropyl)sulfamoyl]-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-[bis(2-methylpropyl)sulfamoyl]-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 3567285
• Molecular Formula: C23H28ClN3O3S2
• Molecular Weight: 494.08 g/mol
• Exact Mass: 493.13
• IUPAC Name: 4-[bis(2-methylpropyl)sulfamoyl]-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)benzamide
• SMILES: Cc1cc(Cl)cc2sc(NC(=O)c3ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc3)nc12
• InChI: InChI=1S/C23H28ClN3O3S2/c1-14(2)12-27(13-15(3)4)32(29,30)19-8-6-17(7-9-19)22(28)26-23-25-21-16(5)10-18(24)11-20(21)31-23/h6-11,14-15H,12-13H2,1-5H3,(H,25,26,28)
• InChIKey: NHNJSLALZLHSTC-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.08
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[bis(2-methylpropyl)sulfamoyl]-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)benzamide (CID 3567285) is 4-[bis(2-methylpropyl)sulfamoyl]-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)benzamide.

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

The canonical SMILES for 4-[bis(2-methylpropyl)sulfamoyl]-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)benzamide is Cc1cc(Cl)cc2sc(NC(=O)c3ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc3)nc12.

What is the InChIKey of 4-[bis(2-methylpropyl)sulfamoyl]-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)benzamide?

The InChIKey is NHNJSLALZLHSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O3S2/c1-14(2)12-27(13-15(3)4)32(29,30)19-8-6-17(7-9-19)22(28)26-23-25-21-16(5)10-18(24)11-20(21)31-23/h6-11,14-15H,12-13H2,1-5H3,(H,25,26,28).

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

4-[bis(2-methylpropyl)sulfamoyl]-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 494.08 g/mol, XLogP of 5.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis(2-methylpropyl)sulfamoyl]-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 3567285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).