[4-[[cyclopropyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate

C25H32FNO4S — CID 93019384

About [4-[[cyclopropyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate

[4-[[cyclopropyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 93019384) has the molecular formula C25H32FNO4S and a molecular weight of 461.60 g/mol. Its IUPAC name is [4-[[cyclopropyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

• Compound Name: [4-[[cyclopropyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
• PubChem CID: 93019384
• Molecular Formula: C25H32FNO4S
• Molecular Weight: 461.60 g/mol
• Exact Mass: 461.20
• IUPAC Name: [4-[[cyclopropyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
• SMILES: C[C@H](CC(=O)N(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C1CC1)CC(C)(C)C
• InChI: InChI=1S/C25H32FNO4S/c1-18(16-25(2,3)4)15-24(28)27(21-9-10-21)17-19-5-11-22(12-6-19)31-32(29,30)23-13-7-20(26)8-14-23/h5-8,11-14,18,21H,9-10,15-17H2,1-4H3/t18-/m1/s1
• InChIKey: FLAGAHPWQLNFHZ-GOSISDBHSA-N
• XLogP: 5.55
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.60
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[cyclopropyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate?

The IUPAC name of [4-[[cyclopropyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 93019384) is [4-[[cyclopropyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate.

What is the SMILES notation for [4-[[cyclopropyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate?

The canonical SMILES for [4-[[cyclopropyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate is C[C@H](CC(=O)N(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C1CC1)CC(C)(C)C.

What is the InChIKey of [4-[[cyclopropyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate?

The InChIKey is FLAGAHPWQLNFHZ-GOSISDBHSA-N. The full InChI is InChI=1S/C25H32FNO4S/c1-18(16-25(2,3)4)15-24(28)27(21-9-10-21)17-19-5-11-22(12-6-19)31-32(29,30)23-13-7-20(26)8-14-23/h5-8,11-14,18,21H,9-10,15-17H2,1-4H3/t18-/m1/s1.

What are the key properties of [4-[[cyclopropyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate?

[4-[[cyclopropyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 461.60 g/mol, XLogP of 5.55, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[cyclopropyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 93019384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).