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

C24H26FNO5S — CID 5032192

IUPAC[4-[[furan-2-ylmethyl(hexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCCCCCC(=O)N(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)Cc1ccco1
InChIInChI=1S/C24H26FNO5S/c1-2-3-4-7-24(27)26(18-22-6-5-16-30-22)17-19-8-12-21(13-9-19)31-32(28,29)23-14-10-20(25)11-15-23/h5-6,8-16H,2-4,7,17-18H2,1H3
InChIKeyPBTYGQYFWUMLSE-UHFFFAOYSA-N
MW459.54 g/mol
LogP5.30
Rot. Bonds11

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

[4-[[furan-2-ylmethyl(hexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 5032192) has the molecular formula C24H26FNO5S and a molecular weight of 459.54 g/mol. Its IUPAC name is [4-[[furan-2-ylmethyl(hexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[4-[[furan-2-ylmethyl(hexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID5032192
Molecular FormulaC24H26FNO5S
Molecular Weight459.54 g/mol
Exact Mass459.15
IUPAC Name[4-[[furan-2-ylmethyl(hexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCCCCCC(=O)N(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)Cc1ccco1
InChIInChI=1S/C24H26FNO5S/c1-2-3-4-7-24(27)26(18-22-6-5-16-30-22)17-19-8-12-21(13-9-19)31-32(28,29)23-14-10-20(25)11-15-23/h5-6,8-16H,2-4,7,17-18H2,1H3
InChIKeyPBTYGQYFWUMLSE-UHFFFAOYSA-N
XLogP5.30
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[[furan-2-ylmethyl(hexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3692996
[4-[[[2-(4-fluorophenyl)acetyl]-(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3915146
[4-[[(4-fluorophenyl)methyl-pentanoylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3963553
[4-[[furan-2-ylmethyl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3419767
[4-[[(2-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3945554
[3-[[furan-2-ylmethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5179986
[4-[[(4-fluorophenyl)methyl-octanoylamino]methyl]phenyl] ethanesulfonate
CID 46110972
[3-[[acetyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4517681
N-[[4-(dimethylamino)phenyl]methyl]-N-(furan-2-ylmethyl)dodecanamide
CID 42707913
[3-[[furan-2-ylmethyl(tetradecanoyl)amino]methyl]phenyl] ethanesulfonate
CID 42775973
[4-[[furan-2-ylmethyl-(2-methoxyacetyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 46135232
N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]nonanamide
CID 98396498

Frequently Asked Questions

What is the IUPAC name of [4-[[furan-2-ylmethyl(hexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [4-[[furan-2-ylmethyl(hexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 5032192) is [4-[[furan-2-ylmethyl(hexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [4-[[furan-2-ylmethyl(hexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [4-[[furan-2-ylmethyl(hexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is CCCCCC(=O)N(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)Cc1ccco1.
What is the InChIKey of [4-[[furan-2-ylmethyl(hexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is PBTYGQYFWUMLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FNO5S/c1-2-3-4-7-24(27)26(18-22-6-5-16-30-22)17-19-8-12-21(13-9-19)31-32(28,29)23-14-10-20(25)11-15-23/h5-6,8-16H,2-4,7,17-18H2,1H3.
What are the key properties of [4-[[furan-2-ylmethyl(hexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
[4-[[furan-2-ylmethyl(hexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 459.54 g/mol, XLogP of 5.30, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[furan-2-ylmethyl(hexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 5032192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).