[5-[[cyclohexylcarbamoyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate

C26H33F3N2O5S — CID 4126275

IUPAC[5-[[cyclohexylcarbamoyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCOc1ccc(CN(CC(C)C)C(=O)NC2CCCCC2)cc1OS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H33F3N2O5S/c1-18(2)16-31(25(32)30-21-9-5-4-6-10-21)17-19-12-13-23(35-3)24(14-19)36-37(33,34)22-11-7-8-20(15-22)26(27,28)29/h7-8,11-15,18,21H,4-6,9-10,16-17H2,1-3H3,(H,30,32)
InChIKeyHVOVDZKRUJMPNG-UHFFFAOYSA-N
MW542.62 g/mol
LogP5.98
Rot. Bonds9

About [5-[[cyclohexylcarbamoyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate

[5-[[cyclohexylcarbamoyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate (PubChem CID 4126275) has the molecular formula C26H33F3N2O5S and a molecular weight of 542.62 g/mol. Its IUPAC name is [5-[[cyclohexylcarbamoyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[5-[[cyclohexylcarbamoyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
PubChem CID4126275
Molecular FormulaC26H33F3N2O5S
Molecular Weight542.62 g/mol
Exact Mass542.21
IUPAC Name[5-[[cyclohexylcarbamoyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCOc1ccc(CN(CC(C)C)C(=O)NC2CCCCC2)cc1OS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H33F3N2O5S/c1-18(2)16-31(25(32)30-21-9-5-4-6-10-21)17-19-12-13-23(35-3)24(14-19)36-37(33,34)22-11-7-8-20(15-22)26(27,28)29/h7-8,11-15,18,21H,4-6,9-10,16-17H2,1-3H3,(H,30,32)
InChIKeyHVOVDZKRUJMPNG-UHFFFAOYSA-N
XLogP5.98
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.62
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[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-[[(2-chlorobenzoyl)-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71955211
[2-methoxy-5-[[[(2R)-oxolan-2-yl]methyl-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 98260038
[2-methoxy-5-[[2-methylpropyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4052872
[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-[[3,3-dimethylbutanoyl(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71955651
[5-[[(4-bromobenzoyl)-butan-2-ylamino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4153930
[5-[[3-cyclopentylpropanoyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 5218582
[2-[[ethylcarbamoyl(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71956619
[3-[[(3,4-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4113114

Frequently Asked Questions

What is the IUPAC name of [5-[[cyclohexylcarbamoyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [5-[[cyclohexylcarbamoyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate (CID 4126275) is [5-[[cyclohexylcarbamoyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [5-[[cyclohexylcarbamoyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [5-[[cyclohexylcarbamoyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate is COc1ccc(CN(CC(C)C)C(=O)NC2CCCCC2)cc1OS(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [5-[[cyclohexylcarbamoyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate?
The InChIKey is HVOVDZKRUJMPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N2O5S/c1-18(2)16-31(25(32)30-21-9-5-4-6-10-21)17-19-12-13-23(35-3)24(14-19)36-37(33,34)22-11-7-8-20(15-22)26(27,28)29/h7-8,11-15,18,21H,4-6,9-10,16-17H2,1-3H3,(H,30,32).
What are the key properties of [5-[[cyclohexylcarbamoyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate?
[5-[[cyclohexylcarbamoyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate has a molecular weight of 542.62 g/mol, XLogP of 5.98, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[cyclohexylcarbamoyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 4126275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).