4-[(4-aminophenoxy)sulfamoyl]-3-(N-ethylanilino)benzoic acid

C21H21N3O5S — CID 54511769

IUPAC4-[(4-aminophenoxy)sulfamoyl]-3-(N-ethylanilino)benzoic acid
SMILESCCN(c1ccccc1)c1cc(C(=O)O)ccc1S(=O)(=O)NOc1ccc(N)cc1
InChIInChI=1S/C21H21N3O5S/c1-2-24(17-6-4-3-5-7-17)19-14-15(21(25)26)8-13-20(19)30(27,28)23-29-18-11-9-16(22)10-12-18/h3-14,23H,2,22H2,1H3,(H,25,26)
InChIKeyYJQFYDNPJOJNHD-UHFFFAOYSA-N
MW427.48 g/mol
LogP3.40
Rot. Bonds8

About 4-[(4-aminophenoxy)sulfamoyl]-3-(N-ethylanilino)benzoic acid

4-[(4-aminophenoxy)sulfamoyl]-3-(N-ethylanilino)benzoic acid (PubChem CID 54511769) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is 4-[(4-aminophenoxy)sulfamoyl]-3-(N-ethylanilino)benzoic acid.

Molecular Properties

Compound Name4-[(4-aminophenoxy)sulfamoyl]-3-(N-ethylanilino)benzoic acid
PubChem CID54511769
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Name4-[(4-aminophenoxy)sulfamoyl]-3-(N-ethylanilino)benzoic acid
SMILESCCN(c1ccccc1)c1cc(C(=O)O)ccc1S(=O)(=O)NOc1ccc(N)cc1
InChIInChI=1S/C21H21N3O5S/c1-2-24(17-6-4-3-5-7-17)19-14-15(21(25)26)8-13-20(19)30(27,28)23-29-18-11-9-16(22)10-12-18/h3-14,23H,2,22H2,1H3,(H,25,26)
InChIKeyYJQFYDNPJOJNHD-UHFFFAOYSA-N
XLogP3.40
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminophenoxy)sulfamoyl]-3-(N-ethylanilino)benzoic acid?
The IUPAC name of 4-[(4-aminophenoxy)sulfamoyl]-3-(N-ethylanilino)benzoic acid (CID 54511769) is 4-[(4-aminophenoxy)sulfamoyl]-3-(N-ethylanilino)benzoic acid.
What is the SMILES notation for 4-[(4-aminophenoxy)sulfamoyl]-3-(N-ethylanilino)benzoic acid?
The canonical SMILES for 4-[(4-aminophenoxy)sulfamoyl]-3-(N-ethylanilino)benzoic acid is CCN(c1ccccc1)c1cc(C(=O)O)ccc1S(=O)(=O)NOc1ccc(N)cc1.
What is the InChIKey of 4-[(4-aminophenoxy)sulfamoyl]-3-(N-ethylanilino)benzoic acid?
The InChIKey is YJQFYDNPJOJNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-2-24(17-6-4-3-5-7-17)19-14-15(21(25)26)8-13-20(19)30(27,28)23-29-18-11-9-16(22)10-12-18/h3-14,23H,2,22H2,1H3,(H,25,26).
What are the key properties of 4-[(4-aminophenoxy)sulfamoyl]-3-(N-ethylanilino)benzoic acid?
4-[(4-aminophenoxy)sulfamoyl]-3-(N-ethylanilino)benzoic acid has a molecular weight of 427.48 g/mol, XLogP of 3.40, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminophenoxy)sulfamoyl]-3-(N-ethylanilino)benzoic acid is sourced from PubChem (CID 54511769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).