[3-[[2-methoxyethyl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

C21H20FNO5S2 — CID 4569738

IUPAC[3-[[2-methoxyethyl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCOCCN(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)C(=O)c1cccs1
InChIInChI=1S/C21H20FNO5S2/c1-27-12-11-23(21(24)20-6-3-13-29-20)15-16-4-2-5-18(14-16)28-30(25,26)19-9-7-17(22)8-10-19/h2-10,13-14H,11-12,15H2,1H3
InChIKeyAXLJOUAFRSOYFC-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.94
Rot. Bonds9

About [3-[[2-methoxyethyl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

[3-[[2-methoxyethyl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 4569738) has the molecular formula C21H20FNO5S2 and a molecular weight of 449.53 g/mol. Its IUPAC name is [3-[[2-methoxyethyl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[3-[[2-methoxyethyl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID4569738
Molecular FormulaC21H20FNO5S2
Molecular Weight449.53 g/mol
Exact Mass449.08
IUPAC Name[3-[[2-methoxyethyl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCOCCN(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)C(=O)c1cccs1
InChIInChI=1S/C21H20FNO5S2/c1-27-12-11-23(21(24)20-6-3-13-29-20)15-16-4-2-5-18(14-16)28-30(25,26)19-9-7-17(22)8-10-19/h2-10,13-14H,11-12,15H2,1H3
InChIKeyAXLJOUAFRSOYFC-UHFFFAOYSA-N
XLogP3.94
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [3-[[2-methoxyethyl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [3-[[2-methoxyethyl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 4569738) is [3-[[2-methoxyethyl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [3-[[2-methoxyethyl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [3-[[2-methoxyethyl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is COCCN(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)C(=O)c1cccs1.
What is the InChIKey of [3-[[2-methoxyethyl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is AXLJOUAFRSOYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO5S2/c1-27-12-11-23(21(24)20-6-3-13-29-20)15-16-4-2-5-18(14-16)28-30(25,26)19-9-7-17(22)8-10-19/h2-10,13-14H,11-12,15H2,1H3.
What are the key properties of [3-[[2-methoxyethyl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
[3-[[2-methoxyethyl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 449.53 g/mol, XLogP of 3.94, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-methoxyethyl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 4569738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).