4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen

C23H25FN6O3S2 — CID 160997067

About 4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen

4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen (PubChem CID 160997067) has the molecular formula C23H25FN6O3S2 and a molecular weight of 516.62 g/mol. Its IUPAC name is 4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen.

Molecular Properties

• Compound Name: 4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen
• PubChem CID: 160997067
• Molecular Formula: C23H25FN6O3S2
• Molecular Weight: 516.62 g/mol
• Exact Mass: 516.14
• IUPAC Name: 4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen
• SMILES: C[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ncns3)cc2)CC1)n1ccc2c(F)cccc21.[H][H]
• InChI: InChI=1S/C23H23FN6O3S2.H2/c1-16(30-10-9-19-20(24)3-2-4-21(19)30)22(31)29-13-11-28(12-14-29)17-5-7-18(8-6-17)35(32,33)27-23-25-15-26-34-23;/h2-10,15-16H,11-14H2,1H3,(H,25,26,27);1H/t16-;/m0./s1
• InChIKey: TVJTYTYDZDFZOU-NTISSMGPSA-N
• XLogP: 3.59
• TPSA: 100.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.62
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen?

The IUPAC name of 4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen (CID 160997067) is 4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen.

What is the SMILES notation for 4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen?

The canonical SMILES for 4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen is C[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ncns3)cc2)CC1)n1ccc2c(F)cccc21.[H][H].

What is the InChIKey of 4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen?

The InChIKey is TVJTYTYDZDFZOU-NTISSMGPSA-N. The full InChI is InChI=1S/C23H23FN6O3S2.H2/c1-16(30-10-9-19-20(24)3-2-4-21(19)30)22(31)29-13-11-28(12-14-29)17-5-7-18(8-6-17)35(32,33)27-23-25-15-26-34-23;/h2-10,15-16H,11-14H2,1H3,(H,25,26,27);1H/t16-;/m0./s1.

What are the key properties of 4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen?

4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen has a molecular weight of 516.62 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen is sourced from PubChem (CID 160997067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).