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

C26H34F3NO5S — CID 5143010

IUPAC[3-[[2-methoxyethyl(nonanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCCCCCCCCC(=O)N(CCOC)Cc1cccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C26H34F3NO5S/c1-3-4-5-6-7-8-15-25(31)30(16-17-34-2)20-21-11-9-13-23(18-21)35-36(32,33)24-14-10-12-22(19-24)26(27,28)29/h9-14,18-19H,3-8,15-17,20H2,1-2H3
InChIKeyIFLKHDBJYLWNMQ-UHFFFAOYSA-N
MW529.62 g/mol
LogP6.20
Rot. Bonds15

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

[3-[[2-methoxyethyl(nonanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (PubChem CID 5143010) has the molecular formula C26H34F3NO5S and a molecular weight of 529.62 g/mol. Its IUPAC name is [3-[[2-methoxyethyl(nonanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[3-[[2-methoxyethyl(nonanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
PubChem CID5143010
Molecular FormulaC26H34F3NO5S
Molecular Weight529.62 g/mol
Exact Mass529.21
IUPAC Name[3-[[2-methoxyethyl(nonanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCCCCCCCCC(=O)N(CCOC)Cc1cccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C26H34F3NO5S/c1-3-4-5-6-7-8-15-25(31)30(16-17-34-2)20-21-11-9-13-23(18-21)35-36(32,33)24-14-10-12-22(19-24)26(27,28)29/h9-14,18-19H,3-8,15-17,20H2,1-2H3
InChIKeyIFLKHDBJYLWNMQ-UHFFFAOYSA-N
XLogP6.20
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.62
LogP ≤ 56.20
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

[4-[[2-methoxyethyl(octanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3660127
[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-[[(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-[(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-chloro-4-nitrobenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4181321
[3-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3320027

Frequently Asked Questions

What is the IUPAC name of [3-[[2-methoxyethyl(nonanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [3-[[2-methoxyethyl(nonanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (CID 5143010) is [3-[[2-methoxyethyl(nonanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [3-[[2-methoxyethyl(nonanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [3-[[2-methoxyethyl(nonanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is CCCCCCCCC(=O)N(CCOC)Cc1cccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of [3-[[2-methoxyethyl(nonanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The InChIKey is IFLKHDBJYLWNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3NO5S/c1-3-4-5-6-7-8-15-25(31)30(16-17-34-2)20-21-11-9-13-23(18-21)35-36(32,33)24-14-10-12-22(19-24)26(27,28)29/h9-14,18-19H,3-8,15-17,20H2,1-2H3.
What are the key properties of [3-[[2-methoxyethyl(nonanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
[3-[[2-methoxyethyl(nonanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate has a molecular weight of 529.62 g/mol, XLogP of 6.20, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-methoxyethyl(nonanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 5143010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).