[2-[[furan-2-ylmethyl(3-methylbutanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate

C24H24F3NO5S — CID 71959632

IUPAC[2-[[furan-2-ylmethyl(3-methylbutanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCC(C)CC(=O)N(Cc1ccco1)Cc1ccccc1OS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H24F3NO5S/c1-17(2)13-23(29)28(16-20-9-6-12-32-20)15-18-7-3-4-11-22(18)33-34(30,31)21-10-5-8-19(14-21)24(25,26)27/h3-12,14,17H,13,15-16H2,1-2H3
InChIKeyDGMODTWOKRNXON-UHFFFAOYSA-N
MW495.52 g/mol
LogP5.64
Rot. Bonds9

About [2-[[furan-2-ylmethyl(3-methylbutanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate

[2-[[furan-2-ylmethyl(3-methylbutanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (PubChem CID 71959632) has the molecular formula C24H24F3NO5S and a molecular weight of 495.52 g/mol. Its IUPAC name is [2-[[furan-2-ylmethyl(3-methylbutanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[2-[[furan-2-ylmethyl(3-methylbutanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
PubChem CID71959632
Molecular FormulaC24H24F3NO5S
Molecular Weight495.52 g/mol
Exact Mass495.13
IUPAC Name[2-[[furan-2-ylmethyl(3-methylbutanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCC(C)CC(=O)N(Cc1ccco1)Cc1ccccc1OS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H24F3NO5S/c1-17(2)13-23(29)28(16-20-9-6-12-32-20)15-18-7-3-4-11-22(18)33-34(30,31)21-10-5-8-19(14-21)24(25,26)27/h3-12,14,17H,13,15-16H2,1-2H3
InChIKeyDGMODTWOKRNXON-UHFFFAOYSA-N
XLogP5.64
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.52
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71959622
[5-[[furan-2-ylmethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 98402937
[2-[[ethylcarbamoyl(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71956619
[4-[[furan-2-ylmethyl-(2-phenylacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4084644
[5-(diethylamino)-2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 83273480
[5-(diethylamino)-2-[[furan-2-ylmethyl(thiophene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 83273477
[4-[[3-methylbutanoyl(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3462061
[2-[[cyclobutanecarbonyl(propan-2-yl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71956617
[2-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71955664
[2-[[[(2S)-oxolan-2-yl]methyl-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 97038143
[2-[[3,3-dimethylbutanoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 46135284
[2-[[butan-2-yl-(3-fluorobenzoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71955645

Frequently Asked Questions

What is the IUPAC name of [2-[[furan-2-ylmethyl(3-methylbutanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [2-[[furan-2-ylmethyl(3-methylbutanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (CID 71959632) is [2-[[furan-2-ylmethyl(3-methylbutanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [2-[[furan-2-ylmethyl(3-methylbutanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [2-[[furan-2-ylmethyl(3-methylbutanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is CC(C)CC(=O)N(Cc1ccco1)Cc1ccccc1OS(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-[[furan-2-ylmethyl(3-methylbutanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The InChIKey is DGMODTWOKRNXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3NO5S/c1-17(2)13-23(29)28(16-20-9-6-12-32-20)15-18-7-3-4-11-22(18)33-34(30,31)21-10-5-8-19(14-21)24(25,26)27/h3-12,14,17H,13,15-16H2,1-2H3.
What are the key properties of [2-[[furan-2-ylmethyl(3-methylbutanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
[2-[[furan-2-ylmethyl(3-methylbutanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate has a molecular weight of 495.52 g/mol, XLogP of 5.64, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[furan-2-ylmethyl(3-methylbutanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 71959632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).