[4-[[2-methylpropyl-(2-phenylacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate

C26H26F3NO4S — CID 3937045

IUPAC[4-[[2-methylpropyl-(2-phenylacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCC(C)CN(Cc1ccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)C(=O)Cc1ccccc1
InChIInChI=1S/C26H26F3NO4S/c1-19(2)17-30(25(31)15-20-7-4-3-5-8-20)18-21-11-13-23(14-12-21)34-35(32,33)24-10-6-9-22(16-24)26(27,28)29/h3-14,16,19H,15,17-18H2,1-2H3
InChIKeyCYGKFIDHMDBFKJ-UHFFFAOYSA-N
MW505.56 g/mol
LogP5.70
Rot. Bonds9

About [4-[[2-methylpropyl-(2-phenylacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate

[4-[[2-methylpropyl-(2-phenylacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (PubChem CID 3937045) has the molecular formula C26H26F3NO4S and a molecular weight of 505.56 g/mol. Its IUPAC name is [4-[[2-methylpropyl-(2-phenylacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[4-[[2-methylpropyl-(2-phenylacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
PubChem CID3937045
Molecular FormulaC26H26F3NO4S
Molecular Weight505.56 g/mol
Exact Mass505.15
IUPAC Name[4-[[2-methylpropyl-(2-phenylacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCC(C)CN(Cc1ccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)C(=O)Cc1ccccc1
InChIInChI=1S/C26H26F3NO4S/c1-19(2)17-30(25(31)15-20-7-4-3-5-8-20)18-21-11-13-23(14-12-21)34-35(32,33)24-10-6-9-22(16-24)26(27,28)29/h3-14,16,19H,15,17-18H2,1-2H3
InChIKeyCYGKFIDHMDBFKJ-UHFFFAOYSA-N
XLogP5.70
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.56
LogP ≤ 55.70
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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Related Compounds

[4-[[[2-(4-fluorophenyl)acetyl]-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3660114
[4-[[3-methylbutanoyl(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3462061
[4-[[2-methylpropyl-(4-phenylbenzoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 5210463
[4-[[2-methylpropyl(naphthalene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3626781
[4-[[furan-2-ylmethyl-(2-phenylacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4084644
[3-[[(2,2-diphenylacetyl)-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 5019156
[3-[[2-methylpropyl-[(E)-3-phenylprop-2-enoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 6005597
[4-[[2-methylpropyl(naphthalen-2-ylsulfonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4648139
[3-[[2-methylpropyl(naphthalene-1-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4258329
[3-[[(4-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4299123
[4-[[2-methylpropyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3477358
[3-[[(2-ethoxyphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4078062

Frequently Asked Questions

What is the IUPAC name of [4-[[2-methylpropyl-(2-phenylacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [4-[[2-methylpropyl-(2-phenylacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (CID 3937045) is [4-[[2-methylpropyl-(2-phenylacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [4-[[2-methylpropyl-(2-phenylacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [4-[[2-methylpropyl-(2-phenylacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is CC(C)CN(Cc1ccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)C(=O)Cc1ccccc1.
What is the InChIKey of [4-[[2-methylpropyl-(2-phenylacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The InChIKey is CYGKFIDHMDBFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3NO4S/c1-19(2)17-30(25(31)15-20-7-4-3-5-8-20)18-21-11-13-23(14-12-21)34-35(32,33)24-10-6-9-22(16-24)26(27,28)29/h3-14,16,19H,15,17-18H2,1-2H3.
What are the key properties of [4-[[2-methylpropyl-(2-phenylacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
[4-[[2-methylpropyl-(2-phenylacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate has a molecular weight of 505.56 g/mol, XLogP of 5.70, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-methylpropyl-(2-phenylacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 3937045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).