[3-[[2-methylpropanoyl(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

C21H26FNO4S — CID 4295561

IUPAC[3-[[2-methylpropanoyl(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCC(C)CN(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)C(=O)C(C)C
InChIInChI=1S/C21H26FNO4S/c1-15(2)13-23(21(24)16(3)4)14-17-6-5-7-19(12-17)27-28(25,26)20-10-8-18(22)9-11-20/h5-12,15-16H,13-14H2,1-4H3
InChIKeyPHKOUWYNMZBKEF-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.23
Rot. Bonds8

About [3-[[2-methylpropanoyl(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

[3-[[2-methylpropanoyl(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 4295561) has the molecular formula C21H26FNO4S and a molecular weight of 407.51 g/mol. Its IUPAC name is [3-[[2-methylpropanoyl(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[3-[[2-methylpropanoyl(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID4295561
Molecular FormulaC21H26FNO4S
Molecular Weight407.51 g/mol
Exact Mass407.16
IUPAC Name[3-[[2-methylpropanoyl(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCC(C)CN(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)C(=O)C(C)C
InChIInChI=1S/C21H26FNO4S/c1-15(2)13-23(21(24)16(3)4)14-17-6-5-7-19(12-17)27-28(25,26)20-10-8-18(22)9-11-20/h5-12,15-16H,13-14H2,1-4H3
InChIKeyPHKOUWYNMZBKEF-UHFFFAOYSA-N
XLogP4.23
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[[2-methylpropanoyl(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [3-[[2-methylpropanoyl(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 4295561) is [3-[[2-methylpropanoyl(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [3-[[2-methylpropanoyl(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [3-[[2-methylpropanoyl(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is CC(C)CN(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)C(=O)C(C)C.
What is the InChIKey of [3-[[2-methylpropanoyl(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is PHKOUWYNMZBKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO4S/c1-15(2)13-23(21(24)16(3)4)14-17-6-5-7-19(12-17)27-28(25,26)20-10-8-18(22)9-11-20/h5-12,15-16H,13-14H2,1-4H3.
What are the key properties of [3-[[2-methylpropanoyl(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
[3-[[2-methylpropanoyl(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 407.51 g/mol, XLogP of 4.23, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-methylpropanoyl(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 4295561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).