4-[4-[2-(4-fluoroindol-1-yl)prop-2-enoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen

C25H27FN6O3S — CID 158125222

About 4-[4-[2-(4-fluoroindol-1-yl)prop-2-enoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen

4-[4-[2-(4-fluoroindol-1-yl)prop-2-enoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen (PubChem CID 158125222) has the molecular formula C25H27FN6O3S and a molecular weight of 510.60 g/mol. Its IUPAC name is 4-[4-[2-(4-fluoroindol-1-yl)prop-2-enoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen.

Molecular Properties

• Compound Name: 4-[4-[2-(4-fluoroindol-1-yl)prop-2-enoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen
• PubChem CID: 158125222
• Molecular Formula: C25H27FN6O3S
• Molecular Weight: 510.60 g/mol
• Exact Mass: 510.18
• IUPAC Name: 4-[4-[2-(4-fluoroindol-1-yl)prop-2-enoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen
• SMILES: C=C(C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1)n1ccc2c(F)cccc21.[H][H].[H][H]
• InChI: InChI=1S/C25H23FN6O3S.2H2/c1-18(32-12-10-21-22(26)3-2-4-23(21)32)25(33)31-15-13-30(14-16-31)19-5-7-20(8-6-19)36(34,35)29-24-9-11-27-17-28-24;;/h2-12,17H,1,13-16H2,(H,27,28,29);2*1H
• InChIKey: FSBVIWJVOJQHIV-UHFFFAOYSA-N
• XLogP: 3.68
• 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	510.60
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-fluoroindol-1-yl)prop-2-enoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen?

The IUPAC name of 4-[4-[2-(4-fluoroindol-1-yl)prop-2-enoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen (CID 158125222) is 4-[4-[2-(4-fluoroindol-1-yl)prop-2-enoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen.

What is the SMILES notation for 4-[4-[2-(4-fluoroindol-1-yl)prop-2-enoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen?

The canonical SMILES for 4-[4-[2-(4-fluoroindol-1-yl)prop-2-enoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen is C=C(C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1)n1ccc2c(F)cccc21.[H][H].[H][H].

What is the InChIKey of 4-[4-[2-(4-fluoroindol-1-yl)prop-2-enoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen?

The InChIKey is FSBVIWJVOJQHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O3S.2H2/c1-18(32-12-10-21-22(26)3-2-4-23(21)32)25(33)31-15-13-30(14-16-31)19-5-7-20(8-6-19)36(34,35)29-24-9-11-27-17-28-24;;/h2-12,17H,1,13-16H2,(H,27,28,29);2*1H.

What are the key properties of 4-[4-[2-(4-fluoroindol-1-yl)prop-2-enoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen?

4-[4-[2-(4-fluoroindol-1-yl)prop-2-enoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen has a molecular weight of 510.60 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-(4-fluoroindol-1-yl)prop-2-enoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen is sourced from PubChem (CID 158125222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).