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

C26H26FNO4S — CID 5180530

IUPAC[4-[[2-methylpropyl(3-phenylprop-2-enoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCC(C)CN(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)C=Cc1ccccc1
InChIInChI=1S/C26H26FNO4S/c1-20(2)18-28(26(29)17-10-21-6-4-3-5-7-21)19-22-8-13-24(14-9-22)32-33(30,31)25-15-11-23(27)12-16-25/h3-17,20H,18-19H2,1-2H3
InChIKeyZNWGMPXUSFGHPX-UHFFFAOYSA-N
MW467.56 g/mol
LogP5.29
Rot. Bonds9

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

[4-[[2-methylpropyl(3-phenylprop-2-enoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 5180530) has the molecular formula C26H26FNO4S and a molecular weight of 467.56 g/mol. Its IUPAC name is [4-[[2-methylpropyl(3-phenylprop-2-enoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[4-[[2-methylpropyl(3-phenylprop-2-enoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID5180530
Molecular FormulaC26H26FNO4S
Molecular Weight467.56 g/mol
Exact Mass467.16
IUPAC Name[4-[[2-methylpropyl(3-phenylprop-2-enoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCC(C)CN(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)C=Cc1ccccc1
InChIInChI=1S/C26H26FNO4S/c1-20(2)18-28(26(29)17-10-21-6-4-3-5-7-21)19-22-8-13-24(14-9-22)32-33(30,31)25-15-11-23(27)12-16-25/h3-17,20H,18-19H2,1-2H3
InChIKeyZNWGMPXUSFGHPX-UHFFFAOYSA-N
XLogP5.29
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.56
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[3-[[2-methylpropyl-[(E)-3-phenylprop-2-enoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 6005597
[4-[[2-methylpropyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3477358
[4-[[(3-bromobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3540292
[4-[[(2,2-diphenylacetyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4029221
[3-[[benzoyl(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5048276
(E)-N,N-bis(2-methylpropyl)-3-phenylprop-2-enamide
CID 732127
[4-[[(4-fluorophenyl)methyl-(2-phenoxyacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5224123
N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide
CID 4058706
(E)-N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-3-phenylprop-2-enamide
CID 60559458
[4-[[(4-fluorophenyl)methyl-(2-methoxybenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3897805
[5-[[butan-2-yl(3-phenylprop-2-enoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 4181324
[4-[[2-(dimethylamino)ethyl-(2-phenylacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46110999

Frequently Asked Questions

What is the IUPAC name of [4-[[2-methylpropyl(3-phenylprop-2-enoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [4-[[2-methylpropyl(3-phenylprop-2-enoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 5180530) is [4-[[2-methylpropyl(3-phenylprop-2-enoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [4-[[2-methylpropyl(3-phenylprop-2-enoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [4-[[2-methylpropyl(3-phenylprop-2-enoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is CC(C)CN(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)C=Cc1ccccc1.
What is the InChIKey of [4-[[2-methylpropyl(3-phenylprop-2-enoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is ZNWGMPXUSFGHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FNO4S/c1-20(2)18-28(26(29)17-10-21-6-4-3-5-7-21)19-22-8-13-24(14-9-22)32-33(30,31)25-15-11-23(27)12-16-25/h3-17,20H,18-19H2,1-2H3.
What are the key properties of [4-[[2-methylpropyl(3-phenylprop-2-enoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
[4-[[2-methylpropyl(3-phenylprop-2-enoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 467.56 g/mol, XLogP of 5.29, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-methylpropyl(3-phenylprop-2-enoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 5180530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).