4-[4-[2-(5-chloro-3H-indol-1-ium-1-yl)propanoyl]piperazin-1-yl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen

C24H28ClN6O3S2+ — CID 161397648

About 4-[4-[2-(5-chloro-3H-indol-1-ium-1-yl)propanoyl]piperazin-1-yl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen

4-[4-[2-(5-chloro-3H-indol-1-ium-1-yl)propanoyl]piperazin-1-yl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen (PubChem CID 161397648) has the molecular formula C24H28ClN6O3S2+ and a molecular weight of 548.11 g/mol. Its IUPAC name is 4-[4-[2-(5-chloro-3H-indol-1-ium-1-yl)propanoyl]piperazin-1-yl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen.

Molecular Properties

• Compound Name: 4-[4-[2-(5-chloro-3H-indol-1-ium-1-yl)propanoyl]piperazin-1-yl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen
• PubChem CID: 161397648
• Molecular Formula: C24H28ClN6O3S2+
• Molecular Weight: 548.11 g/mol
• Exact Mass: 547.13
• IUPAC Name: 4-[4-[2-(5-chloro-3H-indol-1-ium-1-yl)propanoyl]piperazin-1-yl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen
• SMILES: Cc1nsc(NS(=O)(=O)c2ccc(N3CCN(C(=O)C(C)[N+]4=CCc5cc(Cl)ccc54)CC3)cc2)n1.[H][H]
• InChI: InChI=1S/C24H26ClN6O3S2.H2/c1-16(31-10-9-18-15-19(25)3-8-22(18)31)23(32)30-13-11-29(12-14-30)20-4-6-21(7-5-20)36(33,34)28-24-26-17(2)27-35-24;/h3-8,10,15-16H,9,11-14H2,1-2H3,(H,26,27,28);1H/q+1
• InChIKey: YZVWLYJDXZAAJQ-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 98.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.11
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(5-chloro-3H-indol-1-ium-1-yl)propanoyl]piperazin-1-yl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen?

The IUPAC name of 4-[4-[2-(5-chloro-3H-indol-1-ium-1-yl)propanoyl]piperazin-1-yl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen (CID 161397648) is 4-[4-[2-(5-chloro-3H-indol-1-ium-1-yl)propanoyl]piperazin-1-yl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen.

What is the SMILES notation for 4-[4-[2-(5-chloro-3H-indol-1-ium-1-yl)propanoyl]piperazin-1-yl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen?

The canonical SMILES for 4-[4-[2-(5-chloro-3H-indol-1-ium-1-yl)propanoyl]piperazin-1-yl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen is Cc1nsc(NS(=O)(=O)c2ccc(N3CCN(C(=O)C(C)[N+]4=CCc5cc(Cl)ccc54)CC3)cc2)n1.[H][H].

What is the InChIKey of 4-[4-[2-(5-chloro-3H-indol-1-ium-1-yl)propanoyl]piperazin-1-yl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen?

The InChIKey is YZVWLYJDXZAAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN6O3S2.H2/c1-16(31-10-9-18-15-19(25)3-8-22(18)31)23(32)30-13-11-29(12-14-30)20-4-6-21(7-5-20)36(33,34)28-24-26-17(2)27-35-24;/h3-8,10,15-16H,9,11-14H2,1-2H3,(H,26,27,28);1H/q+1;.

What are the key properties of 4-[4-[2-(5-chloro-3H-indol-1-ium-1-yl)propanoyl]piperazin-1-yl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen?

4-[4-[2-(5-chloro-3H-indol-1-ium-1-yl)propanoyl]piperazin-1-yl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen has a molecular weight of 548.11 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-(5-chloro-3H-indol-1-ium-1-yl)propanoyl]piperazin-1-yl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen is sourced from PubChem (CID 161397648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).