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

C25H23F4NO4S — CID 4299123

IUPAC[3-[[(4-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCC(C)CN(Cc1cccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C25H23F4NO4S/c1-17(2)15-30(24(31)19-9-11-21(26)12-10-19)16-18-5-3-7-22(13-18)34-35(32,33)23-8-4-6-20(14-23)25(27,28)29/h3-14,17H,15-16H2,1-2H3
InChIKeyKOQWORGHTJFEJO-UHFFFAOYSA-N
MW509.52 g/mol
LogP5.91
Rot. Bonds8

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

[3-[[(4-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (PubChem CID 4299123) has the molecular formula C25H23F4NO4S and a molecular weight of 509.52 g/mol. Its IUPAC name is [3-[[(4-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[3-[[(4-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
PubChem CID4299123
Molecular FormulaC25H23F4NO4S
Molecular Weight509.52 g/mol
Exact Mass509.13
IUPAC Name[3-[[(4-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCC(C)CN(Cc1cccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C25H23F4NO4S/c1-17(2)15-30(24(31)19-9-11-21(26)12-10-19)16-18-5-3-7-22(13-18)34-35(32,33)23-8-4-6-20(14-23)25(27,28)29/h3-14,17H,15-16H2,1-2H3
InChIKeyKOQWORGHTJFEJO-UHFFFAOYSA-N
XLogP5.91
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.52
LogP ≤ 55.91
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

[3-[[(4-tert-butylbenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4257803
[3-[[2-methylpropyl(naphthalene-1-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4258329
[3-[[benzoyl(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5048276
[3-[[(4-methoxybenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4120583
[3-[[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4592422
[4-[[2-methylpropyl-(4-phenylbenzoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 5210463
[3-[[(2,2-diphenylacetyl)-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 5019156
[4-[[2-methylpropyl(naphthalene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3626781
[4-[[[2-(4-fluorophenyl)acetyl]-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3660114
[3-[[2-methylpropyl-[(E)-3-phenylprop-2-enoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 6005597
[3-[[(3,4-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4113114
[3-[[(4-tert-butylbenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4677746

Frequently Asked Questions

What is the IUPAC name of [3-[[(4-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [3-[[(4-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (CID 4299123) is [3-[[(4-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [3-[[(4-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [3-[[(4-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is CC(C)CN(Cc1cccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1)C(=O)c1ccc(F)cc1.
What is the InChIKey of [3-[[(4-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The InChIKey is KOQWORGHTJFEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4NO4S/c1-17(2)15-30(24(31)19-9-11-21(26)12-10-19)16-18-5-3-7-22(13-18)34-35(32,33)23-8-4-6-20(14-23)25(27,28)29/h3-14,17H,15-16H2,1-2H3.
What are the key properties of [3-[[(4-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
[3-[[(4-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate has a molecular weight of 509.52 g/mol, XLogP of 5.91, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(4-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 4299123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).