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

C25H19F2NO5S — CID 3945554

IUPAC[4-[[(2-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESO=C(c1ccccc1F)N(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)Cc1ccco1
InChIInChI=1S/C25H19F2NO5S/c26-19-9-13-22(14-10-19)34(30,31)33-20-11-7-18(8-12-20)16-28(17-21-4-3-15-32-21)25(29)23-5-1-2-6-24(23)27/h1-15H,16-17H2
InChIKeyAJGSRSZKSDRUMZ-UHFFFAOYSA-N
MW483.49 g/mol
LogP5.17
Rot. Bonds8

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

[4-[[(2-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 3945554) has the molecular formula C25H19F2NO5S and a molecular weight of 483.49 g/mol. Its IUPAC name is [4-[[(2-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[4-[[(2-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID3945554
Molecular FormulaC25H19F2NO5S
Molecular Weight483.49 g/mol
Exact Mass483.10
IUPAC Name[4-[[(2-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESO=C(c1ccccc1F)N(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)Cc1ccco1
InChIInChI=1S/C25H19F2NO5S/c26-19-9-13-22(14-10-19)34(30,31)33-20-11-7-18(8-12-20)16-28(17-21-4-3-15-32-21)25(29)23-5-1-2-6-24(23)27/h1-15H,16-17H2
InChIKeyAJGSRSZKSDRUMZ-UHFFFAOYSA-N
XLogP5.17
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.49
LogP ≤ 55.17
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-[[[2-(4-fluorophenyl)acetyl]-(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3915146
[4-[[furan-2-ylmethyl(hexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5032192
[4-[[(4-fluorophenyl)methyl-(2-methoxybenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3897805
2-chloro-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)benzamide
CID 17012308
[4-[[furan-2-ylmethyl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3419767
[3-[[furan-2-ylmethyl-(4-methoxybenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4667822
[3-[[acetyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4517681
[3-[[furan-2-ylmethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5179986
[3-[[cyclopropanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4245890
[5-(diethylamino)-2-[[(2-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 46135668
[4-[[(4-fluorophenyl)methyl-(2-phenoxyacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5224123
[4-[[(2,2-diphenylacetyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4029221

Frequently Asked Questions

What is the IUPAC name of [4-[[(2-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [4-[[(2-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 3945554) is [4-[[(2-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [4-[[(2-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [4-[[(2-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is O=C(c1ccccc1F)N(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)Cc1ccco1.
What is the InChIKey of [4-[[(2-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is AJGSRSZKSDRUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2NO5S/c26-19-9-13-22(14-10-19)34(30,31)33-20-11-7-18(8-12-20)16-28(17-21-4-3-15-32-21)25(29)23-5-1-2-6-24(23)27/h1-15H,16-17H2.
What are the key properties of [4-[[(2-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
[4-[[(2-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 483.49 g/mol, XLogP of 5.17, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 3945554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).