4-[bis(2-methylpropyl)sulfamoyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

C30H36N4O3S2 — CID 43966325

About 4-[bis(2-methylpropyl)sulfamoyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

4-[bis(2-methylpropyl)sulfamoyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 43966325) has the molecular formula C30H36N4O3S2 and a molecular weight of 564.78 g/mol. Its IUPAC name is 4-[bis(2-methylpropyl)sulfamoyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[bis(2-methylpropyl)sulfamoyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 43966325
• Molecular Formula: C30H36N4O3S2
• Molecular Weight: 564.78 g/mol
• Exact Mass: 564.22
• IUPAC Name: 4-[bis(2-methylpropyl)sulfamoyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• SMILES: Cc1cc(C)c2nc(N(Cc3cccnc3)C(=O)c3ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc3)sc2c1
• InChI: InChI=1S/C30H36N4O3S2/c1-20(2)17-33(18-21(3)4)39(36,37)26-11-9-25(10-12-26)29(35)34(19-24-8-7-13-31-16-24)30-32-28-23(6)14-22(5)15-27(28)38-30/h7-16,20-21H,17-19H2,1-6H3
• InChIKey: KVXUNABANPFNAH-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 83.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.78
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[bis(2-methylpropyl)sulfamoyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (CID 43966325) is 4-[bis(2-methylpropyl)sulfamoyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

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

The canonical SMILES for 4-[bis(2-methylpropyl)sulfamoyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is Cc1cc(C)c2nc(N(Cc3cccnc3)C(=O)c3ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc3)sc2c1.

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

The InChIKey is KVXUNABANPFNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O3S2/c1-20(2)17-33(18-21(3)4)39(36,37)26-11-9-25(10-12-26)29(35)34(19-24-8-7-13-31-16-24)30-32-28-23(6)14-22(5)15-27(28)38-30/h7-16,20-21H,17-19H2,1-6H3.

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

4-[bis(2-methylpropyl)sulfamoyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 564.78 g/mol, XLogP of 6.46, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis(2-methylpropyl)sulfamoyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 43966325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).