[4-[[1-adamantylcarbamoyl(propan-2-yl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate

C28H33F3N2O4S — CID 4109789

IUPAC[4-[[1-adamantylcarbamoyl(propan-2-yl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCC(C)N(Cc1ccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H33F3N2O4S/c1-18(2)33(26(34)32-27-14-20-10-21(15-27)12-22(11-20)16-27)17-19-6-8-24(9-7-19)37-38(35,36)25-5-3-4-23(13-25)28(29,30)31/h3-9,13,18,20-22H,10-12,14-17H2,1-2H3,(H,32,34)
InChIKeyRLLUHVHBSPYYSA-UHFFFAOYSA-N
MW550.64 g/mol
LogP6.36
Rot. Bonds7

About [4-[[1-adamantylcarbamoyl(propan-2-yl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate

[4-[[1-adamantylcarbamoyl(propan-2-yl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (PubChem CID 4109789) has the molecular formula C28H33F3N2O4S and a molecular weight of 550.64 g/mol. Its IUPAC name is [4-[[1-adamantylcarbamoyl(propan-2-yl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[4-[[1-adamantylcarbamoyl(propan-2-yl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
PubChem CID4109789
Molecular FormulaC28H33F3N2O4S
Molecular Weight550.64 g/mol
Exact Mass550.21
IUPAC Name[4-[[1-adamantylcarbamoyl(propan-2-yl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCC(C)N(Cc1ccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H33F3N2O4S/c1-18(2)33(26(34)32-27-14-20-10-21(15-27)12-22(11-20)16-27)17-19-6-8-24(9-7-19)37-38(35,36)25-5-3-4-23(13-25)28(29,30)31/h3-9,13,18,20-22H,10-12,14-17H2,1-2H3,(H,32,34)
InChIKeyRLLUHVHBSPYYSA-UHFFFAOYSA-N
XLogP6.36
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.64
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[[1-adamantylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3535926
[4-[[3-methylbutanoyl(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3462061
[4-[[2-methylpropyl-(2-phenylacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3937045
[3-[[benzylcarbamoyl(propan-2-yl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3538136
[3-[[(3-ethylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4283759
[4-[[[2-(4-fluorophenyl)acetyl]-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3660114
[4-[[2-methylpropyl(naphthalene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3626781
[4-[[butan-2-yl-[(E)-3-phenylprop-2-enoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 6148406
[4-[[cyclobutanecarbonyl(cyclopropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71959259
[3-[[(3-chloro-2,2-dimethylpropanoyl)-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4098233
[4-[[2-methylpropyl-(4-phenylbenzoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 5210463
[3-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71956245

Frequently Asked Questions

What is the IUPAC name of [4-[[1-adamantylcarbamoyl(propan-2-yl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [4-[[1-adamantylcarbamoyl(propan-2-yl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (CID 4109789) is [4-[[1-adamantylcarbamoyl(propan-2-yl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [4-[[1-adamantylcarbamoyl(propan-2-yl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [4-[[1-adamantylcarbamoyl(propan-2-yl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is CC(C)N(Cc1ccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [4-[[1-adamantylcarbamoyl(propan-2-yl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The InChIKey is RLLUHVHBSPYYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N2O4S/c1-18(2)33(26(34)32-27-14-20-10-21(15-27)12-22(11-20)16-27)17-19-6-8-24(9-7-19)37-38(35,36)25-5-3-4-23(13-25)28(29,30)31/h3-9,13,18,20-22H,10-12,14-17H2,1-2H3,(H,32,34).
What are the key properties of [4-[[1-adamantylcarbamoyl(propan-2-yl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
[4-[[1-adamantylcarbamoyl(propan-2-yl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate has a molecular weight of 550.64 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-adamantylcarbamoyl(propan-2-yl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 4109789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).