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

C21H20ClFN2O5S — CID 42812230

IUPAC[4-chloro-2-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCCNC(=O)N(Cc1ccco1)Cc1cc(Cl)ccc1OS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H20ClFN2O5S/c1-2-24-21(26)25(14-18-4-3-11-29-18)13-15-12-16(22)5-10-20(15)30-31(27,28)19-8-6-17(23)7-9-19/h3-12H,2,13-14H2,1H3,(H,24,26)
InChIKeyPWIHUGSVDRHJSU-UHFFFAOYSA-N
MW466.92 g/mol
LogP4.57
Rot. Bonds8

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

[4-chloro-2-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 42812230) has the molecular formula C21H20ClFN2O5S and a molecular weight of 466.92 g/mol. Its IUPAC name is [4-chloro-2-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[4-chloro-2-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID42812230
Molecular FormulaC21H20ClFN2O5S
Molecular Weight466.92 g/mol
Exact Mass466.08
IUPAC Name[4-chloro-2-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCCNC(=O)N(Cc1ccco1)Cc1cc(Cl)ccc1OS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H20ClFN2O5S/c1-2-24-21(26)25(14-18-4-3-11-29-18)13-15-12-16(22)5-10-20(15)30-31(27,28)19-8-6-17(23)7-9-19/h3-12H,2,13-14H2,1H3,(H,24,26)
InChIKeyPWIHUGSVDRHJSU-UHFFFAOYSA-N
XLogP4.57
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.92
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-chloro-2-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 71955427
[3-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-fluoro-4-methoxybenzenesulfonate
CID 71956720
[5-[[tert-butylcarbamoyl(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 4536731
[4-chloro-2-[[(3-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 46135749
[4-chloro-2-[[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46135776
[4-chloro-2-[[3-methylbutanoyl(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46135765
[2-[[cyclobutanecarbonyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-fluoro-4-methoxybenzenesulfonate
CID 71956851
[4-chloro-2-[[(2-methoxyacetyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46135768
[3-[[(2-ethoxyphenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4148794
[5-[[furan-2-ylmethyl-[3-(trifluoromethyl)benzoyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 4166499
[3-[[acetyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4517681
[3-[[furan-2-ylmethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5179986

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [4-chloro-2-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 42812230) is [4-chloro-2-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [4-chloro-2-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [4-chloro-2-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is CCNC(=O)N(Cc1ccco1)Cc1cc(Cl)ccc1OS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of [4-chloro-2-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is PWIHUGSVDRHJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2O5S/c1-2-24-21(26)25(14-18-4-3-11-29-18)13-15-12-16(22)5-10-20(15)30-31(27,28)19-8-6-17(23)7-9-19/h3-12H,2,13-14H2,1H3,(H,24,26).
What are the key properties of [4-chloro-2-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
[4-chloro-2-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 466.92 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 42812230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).