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

C24H26FNO5S — CID 3692996

IUPAC[3-[[furan-2-ylmethyl(hexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCCCCCC(=O)N(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)Cc1ccco1
InChIInChI=1S/C24H26FNO5S/c1-2-3-4-10-24(27)26(18-22-9-6-15-30-22)17-19-7-5-8-21(16-19)31-32(28,29)23-13-11-20(25)12-14-23/h5-9,11-16H,2-4,10,17-18H2,1H3
InChIKeyZAOJPAYIDQZZAW-UHFFFAOYSA-N
MW459.54 g/mol
LogP5.30
Rot. Bonds11

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

[3-[[furan-2-ylmethyl(hexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 3692996) has the molecular formula C24H26FNO5S and a molecular weight of 459.54 g/mol. Its IUPAC name is [3-[[furan-2-ylmethyl(hexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[3-[[furan-2-ylmethyl(hexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID3692996
Molecular FormulaC24H26FNO5S
Molecular Weight459.54 g/mol
Exact Mass459.15
IUPAC Name[3-[[furan-2-ylmethyl(hexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCCCCCC(=O)N(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)Cc1ccco1
InChIInChI=1S/C24H26FNO5S/c1-2-3-4-10-24(27)26(18-22-9-6-15-30-22)17-19-7-5-8-21(16-19)31-32(28,29)23-13-11-20(25)12-14-23/h5-9,11-16H,2-4,10,17-18H2,1H3
InChIKeyZAOJPAYIDQZZAW-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'}

Analyze [3-[[furan-2-ylmethyl(hexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[[furan-2-ylmethyl(hexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5032192
[3-[[furan-2-ylmethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5179986
[3-[[acetyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4517681
[3-[[furan-2-ylmethyl(tetradecanoyl)amino]methyl]phenyl] ethanesulfonate
CID 42775973
[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-[[(2-ethoxyphenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4148794
[3-[[nonanoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5169794
[4-[[[2-(4-fluorophenyl)acetyl]-(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3915146
[3-[[(4-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 42775425
[4-[[(4-fluorophenyl)methyl-pentanoylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3963553
[3-[[furan-2-ylmethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 46135191

Frequently Asked Questions

What is the IUPAC name of [3-[[furan-2-ylmethyl(hexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [3-[[furan-2-ylmethyl(hexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 3692996) is [3-[[furan-2-ylmethyl(hexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [3-[[furan-2-ylmethyl(hexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [3-[[furan-2-ylmethyl(hexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is CCCCCC(=O)N(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)Cc1ccco1.
What is the InChIKey of [3-[[furan-2-ylmethyl(hexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is ZAOJPAYIDQZZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FNO5S/c1-2-3-4-10-24(27)26(18-22-9-6-15-30-22)17-19-7-5-8-21(16-19)31-32(28,29)23-13-11-20(25)12-14-23/h5-9,11-16H,2-4,10,17-18H2,1H3.
What are the key properties of [3-[[furan-2-ylmethyl(hexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
[3-[[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 [3-[[furan-2-ylmethyl(hexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 3692996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).