[3-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-fluoro-4-methoxybenzenesulfonate

C22H23FN2O6S — CID 71956720

IUPAC[3-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-fluoro-4-methoxybenzenesulfonate
SMILESCCNC(=O)N(Cc1cccc(OS(=O)(=O)c2ccc(OC)c(F)c2)c1)Cc1ccco1
InChIInChI=1S/C22H23FN2O6S/c1-3-24-22(26)25(15-18-8-5-11-30-18)14-16-6-4-7-17(12-16)31-32(27,28)19-9-10-21(29-2)20(23)13-19/h4-13H,3,14-15H2,1-2H3,(H,24,26)
InChIKeyWHCGQEFQCODUIN-UHFFFAOYSA-N
MW462.50 g/mol
LogP3.93
Rot. Bonds9

About [3-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-fluoro-4-methoxybenzenesulfonate

[3-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-fluoro-4-methoxybenzenesulfonate (PubChem CID 71956720) has the molecular formula C22H23FN2O6S and a molecular weight of 462.50 g/mol. Its IUPAC name is [3-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-fluoro-4-methoxybenzenesulfonate.

Molecular Properties

Compound Name[3-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-fluoro-4-methoxybenzenesulfonate
PubChem CID71956720
Molecular FormulaC22H23FN2O6S
Molecular Weight462.50 g/mol
Exact Mass462.13
IUPAC Name[3-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-fluoro-4-methoxybenzenesulfonate
SMILESCCNC(=O)N(Cc1cccc(OS(=O)(=O)c2ccc(OC)c(F)c2)c1)Cc1ccco1
InChIInChI=1S/C22H23FN2O6S/c1-3-24-22(26)25(15-18-8-5-11-30-18)14-16-6-4-7-17(12-16)31-32(27,28)19-9-10-21(29-2)20(23)13-19/h4-13H,3,14-15H2,1-2H3,(H,24,26)
InChIKeyWHCGQEFQCODUIN-UHFFFAOYSA-N
XLogP3.93
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[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-[[(2-ethoxyphenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4148794
[3-[[2-methylpropyl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-fluoro-4-methoxybenzenesulfonate
CID 71956747
[4-chloro-2-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 42812230
[3-[[furan-2-ylmethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 46135191
[3-[[furan-2-ylmethyl(hexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3692996
[5-[[tert-butylcarbamoyl(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 4536731
[3-[[cyclopropanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4245890
[3-[[2-(dimethylamino)ethyl-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 3-fluoro-4-methoxybenzenesulfonate
CID 83283083
[2-[[cyclobutanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-fluoro-4-methoxybenzenesulfonate
CID 71956851

Frequently Asked Questions

What is the IUPAC name of [3-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-fluoro-4-methoxybenzenesulfonate?
The IUPAC name of [3-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-fluoro-4-methoxybenzenesulfonate (CID 71956720) is [3-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-fluoro-4-methoxybenzenesulfonate.
What is the SMILES notation for [3-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-fluoro-4-methoxybenzenesulfonate?
The canonical SMILES for [3-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-fluoro-4-methoxybenzenesulfonate is CCNC(=O)N(Cc1cccc(OS(=O)(=O)c2ccc(OC)c(F)c2)c1)Cc1ccco1.
What is the InChIKey of [3-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-fluoro-4-methoxybenzenesulfonate?
The InChIKey is WHCGQEFQCODUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O6S/c1-3-24-22(26)25(15-18-8-5-11-30-18)14-16-6-4-7-17(12-16)31-32(27,28)19-9-10-21(29-2)20(23)13-19/h4-13H,3,14-15H2,1-2H3,(H,24,26).
What are the key properties of [3-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-fluoro-4-methoxybenzenesulfonate?
[3-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-fluoro-4-methoxybenzenesulfonate has a molecular weight of 462.50 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-fluoro-4-methoxybenzenesulfonate is sourced from PubChem (CID 71956720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).