[3-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate

C20H22F3NO5S — CID 4684038

IUPAC[3-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCCC(=O)N(CCOC)Cc1cccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C20H22F3NO5S/c1-3-19(25)24(10-11-28-2)14-15-6-4-8-17(12-15)29-30(26,27)18-9-5-7-16(13-18)20(21,22)23/h4-9,12-13H,3,10-11,14H2,1-2H3
InChIKeyJLDZGUQAVJSSOS-UHFFFAOYSA-N
MW445.46 g/mol
LogP3.86
Rot. Bonds9

About [3-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate

[3-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (PubChem CID 4684038) has the molecular formula C20H22F3NO5S and a molecular weight of 445.46 g/mol. Its IUPAC name is [3-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[3-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
PubChem CID4684038
Molecular FormulaC20H22F3NO5S
Molecular Weight445.46 g/mol
Exact Mass445.12
IUPAC Name[3-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCCC(=O)N(CCOC)Cc1cccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C20H22F3NO5S/c1-3-19(25)24(10-11-28-2)14-15-6-4-8-17(12-15)29-30(26,27)18-9-5-7-16(13-18)20(21,22)23/h4-9,12-13H,3,10-11,14H2,1-2H3
InChIKeyJLDZGUQAVJSSOS-UHFFFAOYSA-N
XLogP3.86
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[[2-methoxyethyl(nonanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 5143010
[3-[[2,2-dimethylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 42775380
[3-[[(4-tert-butylbenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4677746
[3-[[(2,6-dimethoxybenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3488574
[3-[[(2-fluorobenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4164480
[3-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3320027
[3-[[2-methoxyethyl-[(3-methylphenyl)carbamoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 5110209
[3-[[(3-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3535924
[4-[[2-methoxyethyl(octanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3660127
[3-[[(2,4-difluorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 5019157
[3-[[(2,3-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 42775543
[3-[[(2-chloro-4-nitrobenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4181321

Frequently Asked Questions

What is the IUPAC name of [3-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [3-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (CID 4684038) is [3-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [3-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [3-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is CCC(=O)N(CCOC)Cc1cccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of [3-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The InChIKey is JLDZGUQAVJSSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO5S/c1-3-19(25)24(10-11-28-2)14-15-6-4-8-17(12-15)29-30(26,27)18-9-5-7-16(13-18)20(21,22)23/h4-9,12-13H,3,10-11,14H2,1-2H3.
What are the key properties of [3-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
[3-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate has a molecular weight of 445.46 g/mol, XLogP of 3.86, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 4684038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).