N-[3-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]-2-morpholin-4-ylethanesulfonamide

C23H24ClF2N5O4S — CID 58886192

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

N-[3-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]-2-morpholin-4-ylethanesulfonamide (PubChem CID 58886192) has the molecular formula C23H24ClF2N5O4S and a molecular weight of 539.99 g/mol. Its IUPAC name is N-[3-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]-2-morpholin-4-ylethanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]-2-morpholin-4-ylethanesulfonamide
• PubChem CID: 58886192
• Molecular Formula: C23H24ClF2N5O4S
• Molecular Weight: 539.99 g/mol
• Exact Mass: 539.12
• IUPAC Name: N-[3-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]-2-morpholin-4-ylethanesulfonamide
• SMILES: Nc1ncc(-c2cccc(NS(=O)(=O)CCN3CCOCC3)c2)nc1OCc1c(F)ccc(F)c1Cl
• InChI: InChI=1S/C23H24ClF2N5O4S/c24-21-17(18(25)4-5-19(21)26)14-35-23-22(27)28-13-20(29-23)15-2-1-3-16(12-15)30-36(32,33)11-8-31-6-9-34-10-7-31/h1-5,12-13,30H,6-11,14H2,(H2,27,28)
• InChIKey: BJCHVXIFOQTLEN-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 119.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.99
LogP ≤ 5	3.31
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 N-[3-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]-2-morpholin-4-ylethanesulfonamide?

The IUPAC name of N-[3-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]-2-morpholin-4-ylethanesulfonamide (CID 58886192) is N-[3-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]-2-morpholin-4-ylethanesulfonamide.

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

The canonical SMILES for N-[3-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]-2-morpholin-4-ylethanesulfonamide is Nc1ncc(-c2cccc(NS(=O)(=O)CCN3CCOCC3)c2)nc1OCc1c(F)ccc(F)c1Cl.

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

The InChIKey is BJCHVXIFOQTLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF2N5O4S/c24-21-17(18(25)4-5-19(21)26)14-35-23-22(27)28-13-20(29-23)15-2-1-3-16(12-15)30-36(32,33)11-8-31-6-9-34-10-7-31/h1-5,12-13,30H,6-11,14H2,(H2,27,28).

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

N-[3-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]-2-morpholin-4-ylethanesulfonamide has a molecular weight of 539.99 g/mol, XLogP of 3.31, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methoxy]pyrazin-2-yl]phenyl]-2-morpholin-4-ylethanesulfonamide is sourced from PubChem (CID 58886192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).