[3-[[(2-fluorobenzoyl)-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate

C24H21F4NO4S — CID 3576260

IUPAC[3-[[(2-fluorobenzoyl)-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCC(C)N(Cc1cccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1)C(=O)c1ccccc1F
InChIInChI=1S/C24H21F4NO4S/c1-16(2)29(23(30)21-11-3-4-12-22(21)25)15-17-7-5-9-19(13-17)33-34(31,32)20-10-6-8-18(14-20)24(26,27)28/h3-14,16H,15H2,1-2H3
InChIKeyHSCCYYCXRYPKEG-UHFFFAOYSA-N
MW495.49 g/mol
LogP5.66
Rot. Bonds7

About [3-[[(2-fluorobenzoyl)-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate

[3-[[(2-fluorobenzoyl)-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (PubChem CID 3576260) has the molecular formula C24H21F4NO4S and a molecular weight of 495.49 g/mol. Its IUPAC name is [3-[[(2-fluorobenzoyl)-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[3-[[(2-fluorobenzoyl)-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
PubChem CID3576260
Molecular FormulaC24H21F4NO4S
Molecular Weight495.49 g/mol
Exact Mass495.11
IUPAC Name[3-[[(2-fluorobenzoyl)-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCC(C)N(Cc1cccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1)C(=O)c1ccccc1F
InChIInChI=1S/C24H21F4NO4S/c1-16(2)29(23(30)21-11-3-4-12-22(21)25)15-17-7-5-9-19(13-17)33-34(31,32)20-10-6-8-18(14-20)24(26,27)28/h3-14,16H,15H2,1-2H3
InChIKeyHSCCYYCXRYPKEG-UHFFFAOYSA-N
XLogP5.66
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.49
LogP ≤ 55.66
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-[[benzylcarbamoyl(propan-2-yl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3538136
[3-[[(2-fluorobenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4164480
[3-[[butan-2-yl-[(2-fluorophenyl)carbamoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4146999
[3-[[(3-chloro-2,2-dimethylpropanoyl)-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4098233
[3-[[[2-(4-chlorophenoxy)acetyl]-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 42775390
[3-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 93010674
[3-[[butan-2-yl(naphthalene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4066180
[3-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71956245
[3-[[(3-ethylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4283759
[3-[[2-methylpropyl(naphthalene-1-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4258329
[3-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 93301845
[3-[[(4-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4299123

Frequently Asked Questions

What is the IUPAC name of [3-[[(2-fluorobenzoyl)-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [3-[[(2-fluorobenzoyl)-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (CID 3576260) is [3-[[(2-fluorobenzoyl)-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [3-[[(2-fluorobenzoyl)-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [3-[[(2-fluorobenzoyl)-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is CC(C)N(Cc1cccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1)C(=O)c1ccccc1F.
What is the InChIKey of [3-[[(2-fluorobenzoyl)-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The InChIKey is HSCCYYCXRYPKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4NO4S/c1-16(2)29(23(30)21-11-3-4-12-22(21)25)15-17-7-5-9-19(13-17)33-34(31,32)20-10-6-8-18(14-20)24(26,27)28/h3-14,16H,15H2,1-2H3.
What are the key properties of [3-[[(2-fluorobenzoyl)-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
[3-[[(2-fluorobenzoyl)-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate has a molecular weight of 495.49 g/mol, XLogP of 5.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(2-fluorobenzoyl)-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 3576260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).