[5-[[[(2R)-2-ethylhexanoyl]-propan-2-ylamino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate

C26H34F3NO5S — CID 93110722

IUPAC[5-[[[(2R)-2-ethylhexanoyl]-propan-2-ylamino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCCCC[C@@H](CC)C(=O)N(Cc1ccc(OC)c(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1)C(C)C
InChIInChI=1S/C26H34F3NO5S/c1-6-8-10-20(7-2)25(31)30(18(3)4)17-19-13-14-23(34-5)24(15-19)35-36(32,33)22-12-9-11-21(16-22)26(27,28)29/h9,11-16,18,20H,6-8,10,17H2,1-5H3/t20-/m1/s1
InChIKeyVMBYJVZNSBPLJP-HXUWFJFHSA-N
MW529.62 g/mol
LogP6.44
Rot. Bonds12

About [5-[[[(2R)-2-ethylhexanoyl]-propan-2-ylamino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate

[5-[[[(2R)-2-ethylhexanoyl]-propan-2-ylamino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate (PubChem CID 93110722) has the molecular formula C26H34F3NO5S and a molecular weight of 529.62 g/mol. Its IUPAC name is [5-[[[(2R)-2-ethylhexanoyl]-propan-2-ylamino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[5-[[[(2R)-2-ethylhexanoyl]-propan-2-ylamino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
PubChem CID93110722
Molecular FormulaC26H34F3NO5S
Molecular Weight529.62 g/mol
Exact Mass529.21
IUPAC Name[5-[[[(2R)-2-ethylhexanoyl]-propan-2-ylamino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCCCC[C@@H](CC)C(=O)N(Cc1ccc(OC)c(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1)C(C)C
InChIInChI=1S/C26H34F3NO5S/c1-6-8-10-20(7-2)25(31)30(18(3)4)17-19-13-14-23(34-5)24(15-19)35-36(32,33)22-12-9-11-21(16-22)26(27,28)29/h9,11-16,18,20H,6-8,10,17H2,1-5H3/t20-/m1/s1
InChIKeyVMBYJVZNSBPLJP-HXUWFJFHSA-N
XLogP6.44
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.62
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [5-[[[(2R)-2-ethylhexanoyl]-propan-2-ylamino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

[5-[[[(2S)-2-ethylhexanoyl]-(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 98402971
[5-[[[(2S)-butan-2-yl]-(naphthalene-1-carbonyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 98335920
[5-[[(4-bromobenzoyl)-butan-2-ylamino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4153930
[5-[[butan-2-yl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3298312
[2-methoxy-5-[[propan-2-yl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4229901
[2-methoxy-5-[[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4275101
[5-[[butan-2-yl-[3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4606438
[5-[[(2-chlorobenzoyl)-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71955211
[5-[[3,3-dimethylbutanoyl(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71955651
[2-methoxy-5-[[(4-methylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4252114
[2-methoxy-5-[[(2-methylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3339277
[5-[[cyclohexylcarbamoyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4126275

Frequently Asked Questions

What is the IUPAC name of [5-[[[(2R)-2-ethylhexanoyl]-propan-2-ylamino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [5-[[[(2R)-2-ethylhexanoyl]-propan-2-ylamino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate (CID 93110722) is [5-[[[(2R)-2-ethylhexanoyl]-propan-2-ylamino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [5-[[[(2R)-2-ethylhexanoyl]-propan-2-ylamino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [5-[[[(2R)-2-ethylhexanoyl]-propan-2-ylamino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate is CCCC[C@@H](CC)C(=O)N(Cc1ccc(OC)c(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1)C(C)C.
What is the InChIKey of [5-[[[(2R)-2-ethylhexanoyl]-propan-2-ylamino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate?
The InChIKey is VMBYJVZNSBPLJP-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H34F3NO5S/c1-6-8-10-20(7-2)25(31)30(18(3)4)17-19-13-14-23(34-5)24(15-19)35-36(32,33)22-12-9-11-21(16-22)26(27,28)29/h9,11-16,18,20H,6-8,10,17H2,1-5H3/t20-/m1/s1.
What are the key properties of [5-[[[(2R)-2-ethylhexanoyl]-propan-2-ylamino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate?
[5-[[[(2R)-2-ethylhexanoyl]-propan-2-ylamino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate has a molecular weight of 529.62 g/mol, XLogP of 6.44, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[[(2R)-2-ethylhexanoyl]-propan-2-ylamino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 93110722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).