4-[4-[2-(7-fluoroindol-1-yl)-2-methylpropanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen

C25H26FN5O4S2 — CID 158663947

About 4-[4-[2-(7-fluoroindol-1-yl)-2-methylpropanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen

4-[4-[2-(7-fluoroindol-1-yl)-2-methylpropanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen (PubChem CID 158663947) has the molecular formula C25H26FN5O4S2 and a molecular weight of 543.65 g/mol. Its IUPAC name is 4-[4-[2-(7-fluoroindol-1-yl)-2-methylpropanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen.

Molecular Properties

• Compound Name: 4-[4-[2-(7-fluoroindol-1-yl)-2-methylpropanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
• PubChem CID: 158663947
• Molecular Formula: C25H26FN5O4S2
• Molecular Weight: 543.65 g/mol
• Exact Mass: 543.14
• IUPAC Name: 4-[4-[2-(7-fluoroindol-1-yl)-2-methylpropanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
• SMILES: CC(C)(C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)C1)n1ccc2cccc(F)c21.[H][H]
• InChI: InChI=1S/C25H24FN5O4S2.H2/c1-25(2,31-12-10-17-4-3-5-20(26)22(17)31)23(33)29-13-14-30(21(32)16-29)18-6-8-19(9-7-18)37(34,35)28-24-27-11-15-36-24;/h3-12,15H,13-14,16H2,1-2H3,(H,27,28);1H
• InChIKey: IDCMLVHYIUJMHA-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 104.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.65
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(7-fluoroindol-1-yl)-2-methylpropanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?

The IUPAC name of 4-[4-[2-(7-fluoroindol-1-yl)-2-methylpropanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen (CID 158663947) is 4-[4-[2-(7-fluoroindol-1-yl)-2-methylpropanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen.

What is the SMILES notation for 4-[4-[2-(7-fluoroindol-1-yl)-2-methylpropanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?

The canonical SMILES for 4-[4-[2-(7-fluoroindol-1-yl)-2-methylpropanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen is CC(C)(C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)C1)n1ccc2cccc(F)c21.[H][H].

What is the InChIKey of 4-[4-[2-(7-fluoroindol-1-yl)-2-methylpropanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?

The InChIKey is IDCMLVHYIUJMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O4S2.H2/c1-25(2,31-12-10-17-4-3-5-20(26)22(17)31)23(33)29-13-14-30(21(32)16-29)18-6-8-19(9-7-18)37(34,35)28-24-27-11-15-36-24;/h3-12,15H,13-14,16H2,1-2H3,(H,27,28);1H.

What are the key properties of 4-[4-[2-(7-fluoroindol-1-yl)-2-methylpropanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?

4-[4-[2-(7-fluoroindol-1-yl)-2-methylpropanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen has a molecular weight of 543.65 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-(7-fluoroindol-1-yl)-2-methylpropanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen is sourced from PubChem (CID 158663947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).