2-(4-acetylpiperazin-1-yl)-N-[3-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]ethanesulfonamide

C25H27ClF2N6O4S — CID 58886531

About 2-(4-acetylpiperazin-1-yl)-N-[3-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]ethanesulfonamide

2-(4-acetylpiperazin-1-yl)-N-[3-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]ethanesulfonamide (PubChem CID 58886531) has the molecular formula C25H27ClF2N6O4S and a molecular weight of 581.05 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-N-[3-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]ethanesulfonamide.

Molecular Properties

• Compound Name: 2-(4-acetylpiperazin-1-yl)-N-[3-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]ethanesulfonamide
• PubChem CID: 58886531
• Molecular Formula: C25H27ClF2N6O4S
• Molecular Weight: 581.05 g/mol
• Exact Mass: 580.15
• IUPAC Name: 2-(4-acetylpiperazin-1-yl)-N-[3-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]ethanesulfonamide
• SMILES: CC(=O)N1CCN(CCS(=O)(=O)Nc2cccc(-c3cnc(N)c(OCc4c(F)ccc(F)c4Cl)n3)c2)CC1
• InChI: InChI=1S/C25H27ClF2N6O4S/c1-16(35)34-9-7-33(8-10-34)11-12-39(36,37)32-18-4-2-3-17(13-18)22-14-30-24(29)25(31-22)38-15-19-20(27)5-6-21(28)23(19)26/h2-6,13-14,32H,7-12,15H2,1H3,(H2,29,30)
• InChIKey: PUMNYLQGRKGFLG-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 130.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.05
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-N-[3-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]ethanesulfonamide?

The IUPAC name of 2-(4-acetylpiperazin-1-yl)-N-[3-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]ethanesulfonamide (CID 58886531) is 2-(4-acetylpiperazin-1-yl)-N-[3-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]ethanesulfonamide.

What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-N-[3-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]ethanesulfonamide?

The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-N-[3-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]ethanesulfonamide is CC(=O)N1CCN(CCS(=O)(=O)Nc2cccc(-c3cnc(N)c(OCc4c(F)ccc(F)c4Cl)n3)c2)CC1.

What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-N-[3-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]ethanesulfonamide?

The InChIKey is PUMNYLQGRKGFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF2N6O4S/c1-16(35)34-9-7-33(8-10-34)11-12-39(36,37)32-18-4-2-3-17(13-18)22-14-30-24(29)25(31-22)38-15-19-20(27)5-6-21(28)23(19)26/h2-6,13-14,32H,7-12,15H2,1H3,(H2,29,30).

What are the key properties of 2-(4-acetylpiperazin-1-yl)-N-[3-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]ethanesulfonamide?

2-(4-acetylpiperazin-1-yl)-N-[3-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]ethanesulfonamide has a molecular weight of 581.05 g/mol, XLogP of 3.14, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-acetylpiperazin-1-yl)-N-[3-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 58886531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).