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

C20H18FNO5S — CID 4517681

IUPAC[3-[[acetyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCC(=O)N(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)Cc1ccco1
InChIInChI=1S/C20H18FNO5S/c1-15(23)22(14-19-6-3-11-26-19)13-16-4-2-5-18(12-16)27-28(24,25)20-9-7-17(21)8-10-20/h2-12H,13-14H2,1H3
InChIKeyZSCIHFCSGFTOOC-UHFFFAOYSA-N
MW403.43 g/mol
LogP3.74
Rot. Bonds7

About [3-[[acetyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

[3-[[acetyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 4517681) has the molecular formula C20H18FNO5S and a molecular weight of 403.43 g/mol. Its IUPAC name is [3-[[acetyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[3-[[acetyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID4517681
Molecular FormulaC20H18FNO5S
Molecular Weight403.43 g/mol
Exact Mass403.09
IUPAC Name[3-[[acetyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCC(=O)N(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)Cc1ccco1
InChIInChI=1S/C20H18FNO5S/c1-15(23)22(14-19-6-3-11-26-19)13-16-4-2-5-18(12-16)27-28(24,25)20-9-7-17(21)8-10-20/h2-12H,13-14H2,1H3
InChIKeyZSCIHFCSGFTOOC-UHFFFAOYSA-N
XLogP3.74
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 53.74
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

[3-[[furan-2-ylmethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5179986
[3-[[furan-2-ylmethyl-(4-methoxybenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4667822
[3-[[cyclopropanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4245890
[3-[[furan-2-ylmethyl(hexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3692996
[3-[[(2-ethoxyphenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4148794
[3-[[(4-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 42775425
[3-[[furan-2-ylmethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 46135191
[4-[[[2-(4-fluorophenyl)acetyl]-(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3915146
[3-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-fluoro-4-methoxybenzenesulfonate
CID 71956720
[4-[[(2-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3945554
[4-[[furan-2-ylmethyl(hexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5032192
[3-[[benzoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3619943

Frequently Asked Questions

What is the IUPAC name of [3-[[acetyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [3-[[acetyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 4517681) is [3-[[acetyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [3-[[acetyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [3-[[acetyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is CC(=O)N(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)Cc1ccco1.
What is the InChIKey of [3-[[acetyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is ZSCIHFCSGFTOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO5S/c1-15(23)22(14-19-6-3-11-26-19)13-16-4-2-5-18(12-16)27-28(24,25)20-9-7-17(21)8-10-20/h2-12H,13-14H2,1H3.
What are the key properties of [3-[[acetyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
[3-[[acetyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 403.43 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[acetyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 4517681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).