[4-[[ethylcarbamoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

C19H23FN2O5S — CID 3356599

IUPAC[4-[[ethylcarbamoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCCNC(=O)N(CCOC)Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C19H23FN2O5S/c1-3-21-19(23)22(12-13-26-2)14-15-4-8-17(9-5-15)27-28(24,25)18-10-6-16(20)7-11-18/h4-11H,3,12-14H2,1-2H3,(H,21,23)
InChIKeyMMASYRYRHFAPMW-UHFFFAOYSA-N
MW410.47 g/mol
LogP2.77
Rot. Bonds9

About [4-[[ethylcarbamoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

[4-[[ethylcarbamoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 3356599) has the molecular formula C19H23FN2O5S and a molecular weight of 410.47 g/mol. Its IUPAC name is [4-[[ethylcarbamoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[4-[[ethylcarbamoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID3356599
Molecular FormulaC19H23FN2O5S
Molecular Weight410.47 g/mol
Exact Mass410.13
IUPAC Name[4-[[ethylcarbamoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCCNC(=O)N(CCOC)Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C19H23FN2O5S/c1-3-21-19(23)22(12-13-26-2)14-15-4-8-17(9-5-15)27-28(24,25)18-10-6-16(20)7-11-18/h4-11H,3,12-14H2,1-2H3,(H,21,23)
InChIKeyMMASYRYRHFAPMW-UHFFFAOYSA-N
XLogP2.77
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.77
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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Frequently Asked Questions

What is the IUPAC name of [4-[[ethylcarbamoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [4-[[ethylcarbamoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 3356599) is [4-[[ethylcarbamoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [4-[[ethylcarbamoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [4-[[ethylcarbamoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is CCNC(=O)N(CCOC)Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of [4-[[ethylcarbamoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is MMASYRYRHFAPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O5S/c1-3-21-19(23)22(12-13-26-2)14-15-4-8-17(9-5-15)27-28(24,25)18-10-6-16(20)7-11-18/h4-11H,3,12-14H2,1-2H3,(H,21,23).
What are the key properties of [4-[[ethylcarbamoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
[4-[[ethylcarbamoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 410.47 g/mol, XLogP of 2.77, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[ethylcarbamoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 3356599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).