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

C25H27ClF2N6O4S — CID 58886531

IUPAC2-(4-acetylpiperazin-1-yl)-N-[3-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]ethanesulfonamide
SMILESCC(=O)N1CCN(CCS(=O)(=O)Nc2cccc(-c3cnc(N)c(OCc4c(F)ccc(F)c4Cl)n3)c2)CC1
InChIInChI=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)
InChIKeyPUMNYLQGRKGFLG-UHFFFAOYSA-N
MW581.05 g/mol
LogP3.14
Rot. Bonds9

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 Name2-(4-acetylpiperazin-1-yl)-N-[3-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]ethanesulfonamide
PubChem CID58886531
Molecular FormulaC25H27ClF2N6O4S
Molecular Weight581.05 g/mol
Exact Mass580.15
IUPAC Name2-(4-acetylpiperazin-1-yl)-N-[3-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]ethanesulfonamide
SMILESCC(=O)N1CCN(CCS(=O)(=O)Nc2cccc(-c3cnc(N)c(OCc4c(F)ccc(F)c4Cl)n3)c2)CC1
InChIInChI=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)
InChIKeyPUMNYLQGRKGFLG-UHFFFAOYSA-N
XLogP3.14
TPSA130.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.05
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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).