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

C22H26F3NO5S — CID 42775380

IUPAC[3-[[2,2-dimethylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCOCCN(Cc1cccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1)C(=O)C(C)(C)C
InChIInChI=1S/C22H26F3NO5S/c1-21(2,3)20(27)26(11-12-30-4)15-16-7-5-9-18(13-16)31-32(28,29)19-10-6-8-17(14-19)22(23,24)25/h5-10,13-14H,11-12,15H2,1-4H3
InChIKeyHYSMTGLBOIQYRK-UHFFFAOYSA-N
MW473.51 g/mol
LogP4.49
Rot. Bonds8

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

[3-[[2,2-dimethylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (PubChem CID 42775380) has the molecular formula C22H26F3NO5S and a molecular weight of 473.51 g/mol. Its IUPAC name is [3-[[2,2-dimethylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[3-[[2,2-dimethylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
PubChem CID42775380
Molecular FormulaC22H26F3NO5S
Molecular Weight473.51 g/mol
Exact Mass473.15
IUPAC Name[3-[[2,2-dimethylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCOCCN(Cc1cccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1)C(=O)C(C)(C)C
InChIInChI=1S/C22H26F3NO5S/c1-21(2,3)20(27)26(11-12-30-4)15-16-7-5-9-18(13-16)31-32(28,29)19-10-6-8-17(14-19)22(23,24)25/h5-10,13-14H,11-12,15H2,1-4H3
InChIKeyHYSMTGLBOIQYRK-UHFFFAOYSA-N
XLogP4.49
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 54.49
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(propanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4684038
[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(nonanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 5143010
[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
[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-[[2,2-dimethylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
CID 42775975
[3-[[(2-chloro-4-nitrobenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4181321
[4-[[2-methoxyethyl-(4-methylbenzoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3664211

Frequently Asked Questions

What is the IUPAC name of [3-[[2,2-dimethylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [3-[[2,2-dimethylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (CID 42775380) is [3-[[2,2-dimethylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [3-[[2,2-dimethylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [3-[[2,2-dimethylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is COCCN(Cc1cccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1)C(=O)C(C)(C)C.
What is the InChIKey of [3-[[2,2-dimethylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The InChIKey is HYSMTGLBOIQYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3NO5S/c1-21(2,3)20(27)26(11-12-30-4)15-16-7-5-9-18(13-16)31-32(28,29)19-10-6-8-17(14-19)22(23,24)25/h5-10,13-14H,11-12,15H2,1-4H3.
What are the key properties of [3-[[2,2-dimethylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
[3-[[2,2-dimethylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate has a molecular weight of 473.51 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2,2-dimethylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 42775380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).