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

C27H25FN2O6S — CID 4148794

IUPAC[3-[[(2-ethoxyphenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCCOc1ccccc1NC(=O)N(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)Cc1ccco1
InChIInChI=1S/C27H25FN2O6S/c1-2-34-26-11-4-3-10-25(26)29-27(31)30(19-23-9-6-16-35-23)18-20-7-5-8-22(17-20)36-37(32,33)24-14-12-21(28)13-15-24/h3-17H,2,18-19H2,1H3,(H,29,31)
InChIKeyCOUXQHXMOFKSJF-UHFFFAOYSA-N
MW524.57 g/mol
LogP5.82
Rot. Bonds10

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

[3-[[(2-ethoxyphenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 4148794) has the molecular formula C27H25FN2O6S and a molecular weight of 524.57 g/mol. Its IUPAC name is [3-[[(2-ethoxyphenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[3-[[(2-ethoxyphenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID4148794
Molecular FormulaC27H25FN2O6S
Molecular Weight524.57 g/mol
Exact Mass524.14
IUPAC Name[3-[[(2-ethoxyphenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCCOc1ccccc1NC(=O)N(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)Cc1ccco1
InChIInChI=1S/C27H25FN2O6S/c1-2-34-26-11-4-3-10-25(26)29-27(31)30(19-23-9-6-16-35-23)18-20-7-5-8-22(17-20)36-37(32,33)24-14-12-21(28)13-15-24/h3-17H,2,18-19H2,1H3,(H,29,31)
InChIKeyCOUXQHXMOFKSJF-UHFFFAOYSA-N
XLogP5.82
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.57
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-[[(2-ethoxyphenyl)carbamoyl-(furan-2-ylmethyl)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

[3-[[(2-ethoxyphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5151865
[3-[[(2-ethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4172143
[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(hexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3692996
[5-[[(2-ethoxyphenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 4537719
[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-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-fluoro-4-methoxybenzenesulfonate
CID 71956720
[3-[[(2-ethoxyphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4078062
2-[(2-ethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
CID 5105102
[3-[[(4-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 42775425

Frequently Asked Questions

What is the IUPAC name of [3-[[(2-ethoxyphenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [3-[[(2-ethoxyphenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 4148794) is [3-[[(2-ethoxyphenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [3-[[(2-ethoxyphenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [3-[[(2-ethoxyphenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is CCOc1ccccc1NC(=O)N(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)Cc1ccco1.
What is the InChIKey of [3-[[(2-ethoxyphenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is COUXQHXMOFKSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O6S/c1-2-34-26-11-4-3-10-25(26)29-27(31)30(19-23-9-6-16-35-23)18-20-7-5-8-22(17-20)36-37(32,33)24-14-12-21(28)13-15-24/h3-17H,2,18-19H2,1H3,(H,29,31).
What are the key properties of [3-[[(2-ethoxyphenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
[3-[[(2-ethoxyphenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 524.57 g/mol, XLogP of 5.82, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(2-ethoxyphenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 4148794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).