[4-[[2-methoxyethyl(octanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate

C25H32F3NO5S — CID 3660127

IUPAC[4-[[2-methoxyethyl(octanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCCCCCCCC(=O)N(CCOC)Cc1ccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H32F3NO5S/c1-3-4-5-6-7-11-24(30)29(16-17-33-2)19-20-12-14-22(15-13-20)34-35(31,32)23-10-8-9-21(18-23)25(26,27)28/h8-10,12-15,18H,3-7,11,16-17,19H2,1-2H3
InChIKeyNFSCZOKLODHETL-UHFFFAOYSA-N
MW515.59 g/mol
LogP5.81
Rot. Bonds14

About [4-[[2-methoxyethyl(octanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate

[4-[[2-methoxyethyl(octanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (PubChem CID 3660127) has the molecular formula C25H32F3NO5S and a molecular weight of 515.59 g/mol. Its IUPAC name is [4-[[2-methoxyethyl(octanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[4-[[2-methoxyethyl(octanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
PubChem CID3660127
Molecular FormulaC25H32F3NO5S
Molecular Weight515.59 g/mol
Exact Mass515.20
IUPAC Name[4-[[2-methoxyethyl(octanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCCCCCCCC(=O)N(CCOC)Cc1ccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H32F3NO5S/c1-3-4-5-6-7-11-24(30)29(16-17-33-2)19-20-12-14-22(15-13-20)34-35(31,32)23-10-8-9-21(18-23)25(26,27)28/h8-10,12-15,18H,3-7,11,16-17,19H2,1-2H3
InChIKeyNFSCZOKLODHETL-UHFFFAOYSA-N
XLogP5.81
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.59
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
[4-[[2-methoxyethyl-(4-methylbenzoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3664211
[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
[5-[[3,3-dimethylbutanoyl(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71955651
[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
[4-[[3-methylbutanoyl(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3462061
[5-[[[(2S)-2-ethylhexanoyl]-(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 98402971
[3-[[(2-fluorobenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4164480
[4-[[2-methylpropyl-(2-phenylacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3937045
[4-[[[2-(4-fluorophenyl)acetyl]-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3660114

Frequently Asked Questions

What is the IUPAC name of [4-[[2-methoxyethyl(octanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [4-[[2-methoxyethyl(octanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (CID 3660127) is [4-[[2-methoxyethyl(octanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [4-[[2-methoxyethyl(octanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [4-[[2-methoxyethyl(octanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is CCCCCCCC(=O)N(CCOC)Cc1ccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of [4-[[2-methoxyethyl(octanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The InChIKey is NFSCZOKLODHETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3NO5S/c1-3-4-5-6-7-11-24(30)29(16-17-33-2)19-20-12-14-22(15-13-20)34-35(31,32)23-10-8-9-21(18-23)25(26,27)28/h8-10,12-15,18H,3-7,11,16-17,19H2,1-2H3.
What are the key properties of [4-[[2-methoxyethyl(octanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
[4-[[2-methoxyethyl(octanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate has a molecular weight of 515.59 g/mol, XLogP of 5.81, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-methoxyethyl(octanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 3660127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).