[3-[[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate

C24H21F5N2O5S — CID 5019157

IUPAC[3-[[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCOCCN(Cc1cccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C24H21F5N2O5S/c1-35-11-10-31(23(32)30-22-9-8-18(25)14-21(22)26)15-16-4-2-6-19(12-16)36-37(33,34)20-7-3-5-17(13-20)24(27,28)29/h2-9,12-14H,10-11,15H2,1H3,(H,30,32)
InChIKeyGMLSLOIKQGYMNS-UHFFFAOYSA-N
MW544.50 g/mol
LogP5.43
Rot. Bonds9

About [3-[[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate

[3-[[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (PubChem CID 5019157) has the molecular formula C24H21F5N2O5S and a molecular weight of 544.50 g/mol. Its IUPAC name is [3-[[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[3-[[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
PubChem CID5019157
Molecular FormulaC24H21F5N2O5S
Molecular Weight544.50 g/mol
Exact Mass544.11
IUPAC Name[3-[[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCOCCN(Cc1cccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C24H21F5N2O5S/c1-35-11-10-31(23(32)30-22-9-8-18(25)14-21(22)26)15-16-4-2-6-19(12-16)36-37(33,34)20-7-3-5-17(13-20)24(27,28)29/h2-9,12-14H,10-11,15H2,1H3,(H,30,32)
InChIKeyGMLSLOIKQGYMNS-UHFFFAOYSA-N
XLogP5.43
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.50
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[[(3-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3535924
[3-[[(2,3-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 42775543
[3-[[2-methoxyethyl-[(3-methylphenyl)carbamoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 5110209
[3-[[(2-fluorobenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4164480
[3-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4684038
[3-[[2,2-dimethylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 42775380
[3-[[(2,6-dimethoxybenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3488574
[3-[[(4-tert-butylbenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4677746
[3-[[2-methoxyethyl(nonanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 5143010
[3-[[(2-ethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4172143
[3-[[butan-2-yl-[(2-fluorophenyl)carbamoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4146999
[3-[[(2-ethoxyphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4078062

Frequently Asked Questions

What is the IUPAC name of [3-[[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [3-[[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (CID 5019157) is [3-[[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [3-[[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [3-[[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is COCCN(Cc1cccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of [3-[[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The InChIKey is GMLSLOIKQGYMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F5N2O5S/c1-35-11-10-31(23(32)30-22-9-8-18(25)14-21(22)26)15-16-4-2-6-19(12-16)36-37(33,34)20-7-3-5-17(13-20)24(27,28)29/h2-9,12-14H,10-11,15H2,1H3,(H,30,32).
What are the key properties of [3-[[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
[3-[[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate has a molecular weight of 544.50 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 5019157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).