[5-(diethylamino)-2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate

C28H27F3N2O6S — CID 83273480

IUPAC[5-(diethylamino)-2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCCN(CC)c1ccc(CN(Cc2ccco2)C(=O)c2ccco2)c(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C28H27F3N2O6S/c1-3-32(4-2)22-13-12-20(18-33(19-23-9-6-14-37-23)27(34)25-11-7-15-38-25)26(17-22)39-40(35,36)24-10-5-8-21(16-24)28(29,30)31/h5-17H,3-4,18-19H2,1-2H3
InChIKeyRFTVXTCGWQZJFC-UHFFFAOYSA-N
MW576.59 g/mol
LogP6.35
Rot. Bonds11

About [5-(diethylamino)-2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate

[5-(diethylamino)-2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (PubChem CID 83273480) has the molecular formula C28H27F3N2O6S and a molecular weight of 576.59 g/mol. Its IUPAC name is [5-(diethylamino)-2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[5-(diethylamino)-2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
PubChem CID83273480
Molecular FormulaC28H27F3N2O6S
Molecular Weight576.59 g/mol
Exact Mass576.15
IUPAC Name[5-(diethylamino)-2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCCN(CC)c1ccc(CN(Cc2ccco2)C(=O)c2ccco2)c(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C28H27F3N2O6S/c1-3-32(4-2)22-13-12-20(18-33(19-23-9-6-14-37-23)27(34)25-11-7-15-38-25)26(17-22)39-40(35,36)24-10-5-8-21(16-24)28(29,30)31/h5-17H,3-4,18-19H2,1-2H3
InChIKeyRFTVXTCGWQZJFC-UHFFFAOYSA-N
XLogP6.35
TPSA93.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.59
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[5-(diethylamino)-2-[[furan-2-ylmethyl(thiophene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 83273477
[2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71959622
[5-(diethylamino)-2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3,4-dichlorobenzenesulfonate
CID 83273465
[2-[[furan-2-ylmethyl(3-methylbutanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71959632
[5-(diethylamino)-2-[[furan-2-carbonyl(2-methylpropyl)amino]methyl]phenyl] 3,4-dichlorobenzenesulfonate
CID 83272742
[5-(diethylamino)-2-[[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 83274413
[2-[[(2-chlorobenzoyl)-propan-2-ylamino]methyl]-5-(diethylamino)phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 83272900
[2-[[(2-chlorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-5-(diethylamino)phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 98442754
[2-[[cyclopropyl(thiophene-2-carbonyl)amino]methyl]-5-(diethylamino)phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 83273440
[4-[[furan-2-ylmethyl-(2-phenylacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4084644
[5-[[furan-2-ylmethyl-[3-(trifluoromethyl)benzoyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 4166499
[3-[[cyclobutanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3269757

Frequently Asked Questions

What is the IUPAC name of [5-(diethylamino)-2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [5-(diethylamino)-2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (CID 83273480) is [5-(diethylamino)-2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [5-(diethylamino)-2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [5-(diethylamino)-2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is CCN(CC)c1ccc(CN(Cc2ccco2)C(=O)c2ccco2)c(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of [5-(diethylamino)-2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The InChIKey is RFTVXTCGWQZJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2O6S/c1-3-32(4-2)22-13-12-20(18-33(19-23-9-6-14-37-23)27(34)25-11-7-15-38-25)26(17-22)39-40(35,36)24-10-5-8-21(16-24)28(29,30)31/h5-17H,3-4,18-19H2,1-2H3.
What are the key properties of [5-(diethylamino)-2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
[5-(diethylamino)-2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate has a molecular weight of 576.59 g/mol, XLogP of 6.35, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(diethylamino)-2-[[furan-2-carbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 83273480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).