2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]acetamide

C22H27ClN6O3S2 — CID 20857024

About 2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]acetamide

2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]acetamide (PubChem CID 20857024) has the molecular formula C22H27ClN6O3S2 and a molecular weight of 523.08 g/mol. Its IUPAC name is 2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]acetamide.

Molecular Properties

• Compound Name: 2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]acetamide
• PubChem CID: 20857024
• Molecular Formula: C22H27ClN6O3S2
• Molecular Weight: 523.08 g/mol
• Exact Mass: 522.13
• IUPAC Name: 2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]acetamide
• SMILES: CN(CC(=O)NCCCN1CCN(c2cccc(Cl)c2)CC1)S(=O)(=O)c1cccc2nsnc12
• InChI: InChI=1S/C22H27ClN6O3S2/c1-27(34(31,32)20-8-3-7-19-22(20)26-33-25-19)16-21(30)24-9-4-10-28-11-13-29(14-12-28)18-6-2-5-17(23)15-18/h2-3,5-8,15H,4,9-14,16H2,1H3,(H,24,30)
• InChIKey: PLNOWQBJPYCUQT-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 98.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.08
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]acetamide?

The IUPAC name of 2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]acetamide (CID 20857024) is 2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]acetamide.

What is the SMILES notation for 2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]acetamide?

The canonical SMILES for 2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]acetamide is CN(CC(=O)NCCCN1CCN(c2cccc(Cl)c2)CC1)S(=O)(=O)c1cccc2nsnc12.

What is the InChIKey of 2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]acetamide?

The InChIKey is PLNOWQBJPYCUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN6O3S2/c1-27(34(31,32)20-8-3-7-19-22(20)26-33-25-19)16-21(30)24-9-4-10-28-11-13-29(14-12-28)18-6-2-5-17(23)15-18/h2-3,5-8,15H,4,9-14,16H2,1H3,(H,24,30).

What are the key properties of 2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]acetamide?

2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]acetamide has a molecular weight of 523.08 g/mol, XLogP of 2.29, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]acetamide is sourced from PubChem (CID 20857024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).