4-[4-[(2S)-2-(7-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide

C25H25FN6O3S — CID 59466385

About 4-[4-[(2S)-2-(7-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide

4-[4-[(2S)-2-(7-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide (PubChem CID 59466385) has the molecular formula C25H25FN6O3S and a molecular weight of 508.58 g/mol. Its IUPAC name is 4-[4-[(2S)-2-(7-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[4-[(2S)-2-(7-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide
• PubChem CID: 59466385
• Molecular Formula: C25H25FN6O3S
• Molecular Weight: 508.58 g/mol
• Exact Mass: 508.17
• IUPAC Name: 4-[4-[(2S)-2-(7-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide
• SMILES: C[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ncccn3)cc2)CC1)n1ccc2cccc(F)c21
• InChI: InChI=1S/C25H25FN6O3S/c1-18(32-13-10-19-4-2-5-22(26)23(19)32)24(33)31-16-14-30(15-17-31)20-6-8-21(9-7-20)36(34,35)29-25-27-11-3-12-28-25/h2-13,18H,14-17H2,1H3,(H,27,28,29)/t18-/m0/s1
• InChIKey: GBKLAKXFGLOXSR-SFHVURJKSA-N
• XLogP: 3.28
• TPSA: 100.43 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	508.58
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-2-(7-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide?

The IUPAC name of 4-[4-[(2S)-2-(7-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide (CID 59466385) is 4-[4-[(2S)-2-(7-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide.

What is the SMILES notation for 4-[4-[(2S)-2-(7-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide?

The canonical SMILES for 4-[4-[(2S)-2-(7-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide is C[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ncccn3)cc2)CC1)n1ccc2cccc(F)c21.

What is the InChIKey of 4-[4-[(2S)-2-(7-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide?

The InChIKey is GBKLAKXFGLOXSR-SFHVURJKSA-N. The full InChI is InChI=1S/C25H25FN6O3S/c1-18(32-13-10-19-4-2-5-22(26)23(19)32)24(33)31-16-14-30(15-17-31)20-6-8-21(9-7-20)36(34,35)29-25-27-11-3-12-28-25/h2-13,18H,14-17H2,1H3,(H,27,28,29)/t18-/m0/s1.

What are the key properties of 4-[4-[(2S)-2-(7-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide?

4-[4-[(2S)-2-(7-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide has a molecular weight of 508.58 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(2S)-2-(7-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide is sourced from PubChem (CID 59466385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).