5-(1,3-dioxoisoindol-2-yl)-N-[(1R)-1-[4-fluoro-3-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]ethyl]pentane-1-sulfonamide

C27H34FN3O5S — CID 134543936

About 5-(1,3-dioxoisoindol-2-yl)-N-[(1R)-1-[4-fluoro-3-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]ethyl]pentane-1-sulfonamide

5-(1,3-dioxoisoindol-2-yl)-N-[(1R)-1-[4-fluoro-3-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]ethyl]pentane-1-sulfonamide (PubChem CID 134543936) has the molecular formula C27H34FN3O5S and a molecular weight of 531.65 g/mol. Its IUPAC name is 5-(1,3-dioxoisoindol-2-yl)-N-[(1R)-1-[4-fluoro-3-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]ethyl]pentane-1-sulfonamide.

Molecular Properties

• Compound Name: 5-(1,3-dioxoisoindol-2-yl)-N-[(1R)-1-[4-fluoro-3-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]ethyl]pentane-1-sulfonamide
• PubChem CID: 134543936
• Molecular Formula: C27H34FN3O5S
• Molecular Weight: 531.65 g/mol
• Exact Mass: 531.22
• IUPAC Name: 5-(1,3-dioxoisoindol-2-yl)-N-[(1R)-1-[4-fluoro-3-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]ethyl]pentane-1-sulfonamide
• SMILES: C[C@@H](NS(=O)(=O)CCCCCN1C(=O)c2ccccc2C1=O)c1ccc(F)c(OCC2CCCN2C)c1
• InChI: InChI=1S/C27H34FN3O5S/c1-19(20-12-13-24(28)25(17-20)36-18-21-9-8-14-30(21)2)29-37(34,35)16-7-3-6-15-31-26(32)22-10-4-5-11-23(22)27(31)33/h4-5,10-13,17,19,21,29H,3,6-9,14-16,18H2,1-2H3/t19-,21?/m1/s1
• InChIKey: WWGLRVCSTDTUQV-YMBRHYMPSA-N
• XLogP: 3.75
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.65
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dioxoisoindol-2-yl)-N-[(1R)-1-[4-fluoro-3-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]ethyl]pentane-1-sulfonamide?

The IUPAC name of 5-(1,3-dioxoisoindol-2-yl)-N-[(1R)-1-[4-fluoro-3-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]ethyl]pentane-1-sulfonamide (CID 134543936) is 5-(1,3-dioxoisoindol-2-yl)-N-[(1R)-1-[4-fluoro-3-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]ethyl]pentane-1-sulfonamide.

What is the SMILES notation for 5-(1,3-dioxoisoindol-2-yl)-N-[(1R)-1-[4-fluoro-3-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]ethyl]pentane-1-sulfonamide?

The canonical SMILES for 5-(1,3-dioxoisoindol-2-yl)-N-[(1R)-1-[4-fluoro-3-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]ethyl]pentane-1-sulfonamide is C[C@@H](NS(=O)(=O)CCCCCN1C(=O)c2ccccc2C1=O)c1ccc(F)c(OCC2CCCN2C)c1.

What is the InChIKey of 5-(1,3-dioxoisoindol-2-yl)-N-[(1R)-1-[4-fluoro-3-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]ethyl]pentane-1-sulfonamide?

The InChIKey is WWGLRVCSTDTUQV-YMBRHYMPSA-N. The full InChI is InChI=1S/C27H34FN3O5S/c1-19(20-12-13-24(28)25(17-20)36-18-21-9-8-14-30(21)2)29-37(34,35)16-7-3-6-15-31-26(32)22-10-4-5-11-23(22)27(31)33/h4-5,10-13,17,19,21,29H,3,6-9,14-16,18H2,1-2H3/t19-,21?/m1/s1.

What are the key properties of 5-(1,3-dioxoisoindol-2-yl)-N-[(1R)-1-[4-fluoro-3-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]ethyl]pentane-1-sulfonamide?

5-(1,3-dioxoisoindol-2-yl)-N-[(1R)-1-[4-fluoro-3-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]ethyl]pentane-1-sulfonamide has a molecular weight of 531.65 g/mol, XLogP of 3.75, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-dioxoisoindol-2-yl)-N-[(1R)-1-[4-fluoro-3-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]ethyl]pentane-1-sulfonamide is sourced from PubChem (CID 134543936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).