[4-[[[2-(4-fluorophenyl)acetyl]-(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

C26H21F2NO5S — CID 3915146

IUPAC[4-[[[2-(4-fluorophenyl)acetyl]-(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESO=C(Cc1ccc(F)cc1)N(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)Cc1ccco1
InChIInChI=1S/C26H21F2NO5S/c27-21-7-3-19(4-8-21)16-26(30)29(18-24-2-1-15-33-24)17-20-5-11-23(12-6-20)34-35(31,32)25-13-9-22(28)10-14-25/h1-15H,16-18H2
InChIKeyUCACVGUOULIQML-UHFFFAOYSA-N
MW497.52 g/mol
LogP5.10
Rot. Bonds9

About [4-[[[2-(4-fluorophenyl)acetyl]-(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

[4-[[[2-(4-fluorophenyl)acetyl]-(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 3915146) has the molecular formula C26H21F2NO5S and a molecular weight of 497.52 g/mol. Its IUPAC name is [4-[[[2-(4-fluorophenyl)acetyl]-(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[4-[[[2-(4-fluorophenyl)acetyl]-(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID3915146
Molecular FormulaC26H21F2NO5S
Molecular Weight497.52 g/mol
Exact Mass497.11
IUPAC Name[4-[[[2-(4-fluorophenyl)acetyl]-(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESO=C(Cc1ccc(F)cc1)N(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)Cc1ccco1
InChIInChI=1S/C26H21F2NO5S/c27-21-7-3-19(4-8-21)16-26(30)29(18-24-2-1-15-33-24)17-20-5-11-23(12-6-20)34-35(31,32)25-13-9-22(28)10-14-25/h1-15H,16-18H2
InChIKeyUCACVGUOULIQML-UHFFFAOYSA-N
XLogP5.10
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.52
LogP ≤ 55.10
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

[4-[[furan-2-ylmethyl(hexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5032192
[4-[[(2-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3945554
[4-[[furan-2-ylmethyl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3419767
[4-[[furan-2-ylmethyl-(2-phenylacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4084644
[3-[[furan-2-ylmethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5179986
[3-[[acetyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4517681
[4-[[2-(dimethylamino)ethyl-(2-phenylacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46110999
[4-[[furan-2-ylmethyl-(2-methoxyacetyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 46135232
[3-[[furan-2-ylmethyl(hexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3692996
[3-[[furan-2-ylmethyl-(4-methoxybenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4667822
[4-[[(4-fluorophenyl)methyl-(2-phenoxyacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5224123
2-amino-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
CID 39362089

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(4-fluorophenyl)acetyl]-(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [4-[[[2-(4-fluorophenyl)acetyl]-(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 3915146) is [4-[[[2-(4-fluorophenyl)acetyl]-(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [4-[[[2-(4-fluorophenyl)acetyl]-(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [4-[[[2-(4-fluorophenyl)acetyl]-(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is O=C(Cc1ccc(F)cc1)N(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)Cc1ccco1.
What is the InChIKey of [4-[[[2-(4-fluorophenyl)acetyl]-(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is UCACVGUOULIQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2NO5S/c27-21-7-3-19(4-8-21)16-26(30)29(18-24-2-1-15-33-24)17-20-5-11-23(12-6-20)34-35(31,32)25-13-9-22(28)10-14-25/h1-15H,16-18H2.
What are the key properties of [4-[[[2-(4-fluorophenyl)acetyl]-(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
[4-[[[2-(4-fluorophenyl)acetyl]-(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 497.52 g/mol, XLogP of 5.10, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(4-fluorophenyl)acetyl]-(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 3915146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).