1-cyclopentyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylpyrazole-4-sulfonamide

C20H20N4O2S3 — CID 42285373

About 1-cyclopentyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylpyrazole-4-sulfonamide

1-cyclopentyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylpyrazole-4-sulfonamide (PubChem CID 42285373) has the molecular formula C20H20N4O2S3 and a molecular weight of 444.61 g/mol. Its IUPAC name is 1-cyclopentyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylpyrazole-4-sulfonamide.

Molecular Properties

• Compound Name: 1-cyclopentyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylpyrazole-4-sulfonamide
• PubChem CID: 42285373
• Molecular Formula: C20H20N4O2S3
• Molecular Weight: 444.61 g/mol
• Exact Mass: 444.07
• IUPAC Name: 1-cyclopentyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylpyrazole-4-sulfonamide
• SMILES: Cc1ccc2nc(NS(=O)(=O)c3cn(C4CCCC4)nc3-c3cccs3)sc2c1
• InChI: InChI=1S/C20H20N4O2S3/c1-13-8-9-15-17(11-13)28-20(21-15)23-29(25,26)18-12-24(14-5-2-3-6-14)22-19(18)16-7-4-10-27-16/h4,7-12,14H,2-3,5-6H2,1H3,(H,21,23)
• InChIKey: WLWSHHOHAONGCW-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.61
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylpyrazole-4-sulfonamide?

The IUPAC name of 1-cyclopentyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylpyrazole-4-sulfonamide (CID 42285373) is 1-cyclopentyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylpyrazole-4-sulfonamide.

What is the SMILES notation for 1-cyclopentyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylpyrazole-4-sulfonamide?

The canonical SMILES for 1-cyclopentyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylpyrazole-4-sulfonamide is Cc1ccc2nc(NS(=O)(=O)c3cn(C4CCCC4)nc3-c3cccs3)sc2c1.

What is the InChIKey of 1-cyclopentyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylpyrazole-4-sulfonamide?

The InChIKey is WLWSHHOHAONGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S3/c1-13-8-9-15-17(11-13)28-20(21-15)23-29(25,26)18-12-24(14-5-2-3-6-14)22-19(18)16-7-4-10-27-16/h4,7-12,14H,2-3,5-6H2,1H3,(H,21,23).

What are the key properties of 1-cyclopentyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylpyrazole-4-sulfonamide?

1-cyclopentyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylpyrazole-4-sulfonamide has a molecular weight of 444.61 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopentyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylpyrazole-4-sulfonamide is sourced from PubChem (CID 42285373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).