3-[bis(2-ethoxyethyl)amino]-4-(3-fluorophenoxy)-5-sulfamoylbenzoic acid

C21H27FN2O7S — CID 123453920

IUPAC3-[bis(2-ethoxyethyl)amino]-4-(3-fluorophenoxy)-5-sulfamoylbenzoic acid
SMILESCCOCCN(CCOCC)c1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1cccc(F)c1
InChIInChI=1S/C21H27FN2O7S/c1-3-29-10-8-24(9-11-30-4-2)18-12-15(21(25)26)13-19(32(23,27)28)20(18)31-17-7-5-6-16(22)14-17/h5-7,12-14H,3-4,8-11H2,1-2H3,(H,25,26)(H2,23,27,28)
InChIKeyASUUMYSDQHGGLZ-UHFFFAOYSA-N
MW470.52 g/mol
LogP2.84
Rot. Bonds13

About 3-[bis(2-ethoxyethyl)amino]-4-(3-fluorophenoxy)-5-sulfamoylbenzoic acid

3-[bis(2-ethoxyethyl)amino]-4-(3-fluorophenoxy)-5-sulfamoylbenzoic acid (PubChem CID 123453920) has the molecular formula C21H27FN2O7S and a molecular weight of 470.52 g/mol. Its IUPAC name is 3-[bis(2-ethoxyethyl)amino]-4-(3-fluorophenoxy)-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name3-[bis(2-ethoxyethyl)amino]-4-(3-fluorophenoxy)-5-sulfamoylbenzoic acid
PubChem CID123453920
Molecular FormulaC21H27FN2O7S
Molecular Weight470.52 g/mol
Exact Mass470.15
IUPAC Name3-[bis(2-ethoxyethyl)amino]-4-(3-fluorophenoxy)-5-sulfamoylbenzoic acid
SMILESCCOCCN(CCOCC)c1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1cccc(F)c1
InChIInChI=1S/C21H27FN2O7S/c1-3-29-10-8-24(9-11-30-4-2)18-12-15(21(25)26)13-19(32(23,27)28)20(18)31-17-7-5-6-16(22)14-17/h5-7,12-14H,3-4,8-11H2,1-2H3,(H,25,26)(H2,23,27,28)
InChIKeyASUUMYSDQHGGLZ-UHFFFAOYSA-N
XLogP2.84
TPSA128.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-ethoxyethyl)amino]-4-(3-fluorophenoxy)-5-sulfamoylbenzoic acid?
The IUPAC name of 3-[bis(2-ethoxyethyl)amino]-4-(3-fluorophenoxy)-5-sulfamoylbenzoic acid (CID 123453920) is 3-[bis(2-ethoxyethyl)amino]-4-(3-fluorophenoxy)-5-sulfamoylbenzoic acid.
What is the SMILES notation for 3-[bis(2-ethoxyethyl)amino]-4-(3-fluorophenoxy)-5-sulfamoylbenzoic acid?
The canonical SMILES for 3-[bis(2-ethoxyethyl)amino]-4-(3-fluorophenoxy)-5-sulfamoylbenzoic acid is CCOCCN(CCOCC)c1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1cccc(F)c1.
What is the InChIKey of 3-[bis(2-ethoxyethyl)amino]-4-(3-fluorophenoxy)-5-sulfamoylbenzoic acid?
The InChIKey is ASUUMYSDQHGGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O7S/c1-3-29-10-8-24(9-11-30-4-2)18-12-15(21(25)26)13-19(32(23,27)28)20(18)31-17-7-5-6-16(22)14-17/h5-7,12-14H,3-4,8-11H2,1-2H3,(H,25,26)(H2,23,27,28).
What are the key properties of 3-[bis(2-ethoxyethyl)amino]-4-(3-fluorophenoxy)-5-sulfamoylbenzoic acid?
3-[bis(2-ethoxyethyl)amino]-4-(3-fluorophenoxy)-5-sulfamoylbenzoic acid has a molecular weight of 470.52 g/mol, XLogP of 2.84, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-ethoxyethyl)amino]-4-(3-fluorophenoxy)-5-sulfamoylbenzoic acid is sourced from PubChem (CID 123453920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).