4-[benzyl(propan-2-yl)sulfamoyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

C32H32N4O3S2 — CID 43966498

About 4-[benzyl(propan-2-yl)sulfamoyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

4-[benzyl(propan-2-yl)sulfamoyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 43966498) has the molecular formula C32H32N4O3S2 and a molecular weight of 584.77 g/mol. Its IUPAC name is 4-[benzyl(propan-2-yl)sulfamoyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[benzyl(propan-2-yl)sulfamoyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 43966498
• Molecular Formula: C32H32N4O3S2
• Molecular Weight: 584.77 g/mol
• Exact Mass: 584.19
• IUPAC Name: 4-[benzyl(propan-2-yl)sulfamoyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
• SMILES: Cc1ccc2sc(N(Cc3cccnc3)C(=O)c3ccc(S(=O)(=O)N(Cc4ccccc4)C(C)C)cc3)nc2c1C
• InChI: InChI=1S/C32H32N4O3S2/c1-22(2)36(21-25-9-6-5-7-10-25)41(38,39)28-15-13-27(14-16-28)31(37)35(20-26-11-8-18-33-19-26)32-34-30-24(4)23(3)12-17-29(30)40-32/h5-19,22H,20-21H2,1-4H3
• InChIKey: QPUJLWDPMAEVPZ-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 83.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.77
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(propan-2-yl)sulfamoyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of 4-[benzyl(propan-2-yl)sulfamoyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (CID 43966498) is 4-[benzyl(propan-2-yl)sulfamoyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

What is the SMILES notation for 4-[benzyl(propan-2-yl)sulfamoyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The canonical SMILES for 4-[benzyl(propan-2-yl)sulfamoyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is Cc1ccc2sc(N(Cc3cccnc3)C(=O)c3ccc(S(=O)(=O)N(Cc4ccccc4)C(C)C)cc3)nc2c1C.

What is the InChIKey of 4-[benzyl(propan-2-yl)sulfamoyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

The InChIKey is QPUJLWDPMAEVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O3S2/c1-22(2)36(21-25-9-6-5-7-10-25)41(38,39)28-15-13-27(14-16-28)31(37)35(20-26-11-8-18-33-19-26)32-34-30-24(4)23(3)12-17-29(30)40-32/h5-19,22H,20-21H2,1-4H3.

What are the key properties of 4-[benzyl(propan-2-yl)sulfamoyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?

4-[benzyl(propan-2-yl)sulfamoyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 584.77 g/mol, XLogP of 6.75, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[benzyl(propan-2-yl)sulfamoyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 43966498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).