N-[2-[2-[1-(3,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,3,6-tetramethylbenzenesulfonamide

C28H33F2N3O5S — CID 87619884

About N-[2-[2-[1-(3,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,3,6-tetramethylbenzenesulfonamide

N-[2-[2-[1-(3,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,3,6-tetramethylbenzenesulfonamide (PubChem CID 87619884) has the molecular formula C28H33F2N3O5S and a molecular weight of 561.65 g/mol. Its IUPAC name is N-[2-[2-[1-(3,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,3,6-tetramethylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[2-[1-(3,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,3,6-tetramethylbenzenesulfonamide
• PubChem CID: 87619884
• Molecular Formula: C28H33F2N3O5S
• Molecular Weight: 561.65 g/mol
• Exact Mass: 561.21
• IUPAC Name: N-[2-[2-[1-(3,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,3,6-tetramethylbenzenesulfonamide
• SMILES: COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2CCn3cccc3C2c2ccc(F)c(F)c2)c(C)c1C
• InChI: InChI=1S/C28H33F2N3O5S/c1-18-15-25(37-5)19(2)20(3)28(18)39(35,36)31(4)13-14-38-17-26(34)33-12-11-32-10-6-7-24(32)27(33)21-8-9-22(29)23(30)16-21/h6-10,15-16,27H,11-14,17H2,1-5H3
• InChIKey: FISNGGZCZNMGBC-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 81.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.65
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[1-(3,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,3,6-tetramethylbenzenesulfonamide?

The IUPAC name of N-[2-[2-[1-(3,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,3,6-tetramethylbenzenesulfonamide (CID 87619884) is N-[2-[2-[1-(3,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,3,6-tetramethylbenzenesulfonamide.

What is the SMILES notation for N-[2-[2-[1-(3,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,3,6-tetramethylbenzenesulfonamide?

The canonical SMILES for N-[2-[2-[1-(3,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,3,6-tetramethylbenzenesulfonamide is COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2CCn3cccc3C2c2ccc(F)c(F)c2)c(C)c1C.

What is the InChIKey of N-[2-[2-[1-(3,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,3,6-tetramethylbenzenesulfonamide?

The InChIKey is FISNGGZCZNMGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N3O5S/c1-18-15-25(37-5)19(2)20(3)28(18)39(35,36)31(4)13-14-38-17-26(34)33-12-11-32-10-6-7-24(32)27(33)21-8-9-22(29)23(30)16-21/h6-10,15-16,27H,11-14,17H2,1-5H3.

What are the key properties of N-[2-[2-[1-(3,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,3,6-tetramethylbenzenesulfonamide?

N-[2-[2-[1-(3,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,3,6-tetramethylbenzenesulfonamide has a molecular weight of 561.65 g/mol, XLogP of 3.97, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[1-(3,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,3,6-tetramethylbenzenesulfonamide is sourced from PubChem (CID 87619884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).