[4-[[3-methylbutanoyl(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate

C23H28F3NO4S — CID 3462061

IUPAC[4-[[3-methylbutanoyl(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCC(C)CC(=O)N(Cc1ccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)CC(C)C
InChIInChI=1S/C23H28F3NO4S/c1-16(2)12-22(28)27(14-17(3)4)15-18-8-10-20(11-9-18)31-32(29,30)21-7-5-6-19(13-21)23(24,25)26/h5-11,13,16-17H,12,14-15H2,1-4H3
InChIKeyHTWFWCODGURABI-UHFFFAOYSA-N
MW471.54 g/mol
LogP5.50
Rot. Bonds9

About [4-[[3-methylbutanoyl(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate

[4-[[3-methylbutanoyl(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (PubChem CID 3462061) has the molecular formula C23H28F3NO4S and a molecular weight of 471.54 g/mol. Its IUPAC name is [4-[[3-methylbutanoyl(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[4-[[3-methylbutanoyl(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
PubChem CID3462061
Molecular FormulaC23H28F3NO4S
Molecular Weight471.54 g/mol
Exact Mass471.17
IUPAC Name[4-[[3-methylbutanoyl(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCC(C)CC(=O)N(Cc1ccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)CC(C)C
InChIInChI=1S/C23H28F3NO4S/c1-16(2)12-22(28)27(14-17(3)4)15-18-8-10-20(11-9-18)31-32(29,30)21-7-5-6-19(13-21)23(24,25)26/h5-11,13,16-17H,12,14-15H2,1-4H3
InChIKeyHTWFWCODGURABI-UHFFFAOYSA-N
XLogP5.50
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.54
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[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
[4-[[2-methylpropyl-(4-phenylbenzoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 5210463
[4-[[2-methylpropyl(naphthalene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3626781
[4-[[2-methylpropyl(naphthalen-2-ylsulfonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4648139
[4-[[2-methylpropyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3477358
[3-[[(4-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4299123
[3-[[(2,2-diphenylacetyl)-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 5019156
[3-[[2-methylpropyl(naphthalene-1-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4258329
[4-[[1-adamantylcarbamoyl(propan-2-yl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4109789
[3-[[2-methylpropyl-[(E)-3-phenylprop-2-enoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 6005597
[4-[[2-methoxyethyl(octanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3660127

Frequently Asked Questions

What is the IUPAC name of [4-[[3-methylbutanoyl(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [4-[[3-methylbutanoyl(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (CID 3462061) is [4-[[3-methylbutanoyl(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [4-[[3-methylbutanoyl(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [4-[[3-methylbutanoyl(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is CC(C)CC(=O)N(Cc1ccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)CC(C)C.
What is the InChIKey of [4-[[3-methylbutanoyl(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The InChIKey is HTWFWCODGURABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3NO4S/c1-16(2)12-22(28)27(14-17(3)4)15-18-8-10-20(11-9-18)31-32(29,30)21-7-5-6-19(13-21)23(24,25)26/h5-11,13,16-17H,12,14-15H2,1-4H3.
What are the key properties of [4-[[3-methylbutanoyl(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
[4-[[3-methylbutanoyl(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate has a molecular weight of 471.54 g/mol, XLogP of 5.50, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-methylbutanoyl(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 3462061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).