4-(4-aminophenoxy)-3-(cyclopropylmethylamino)-5-sulfamoylbenzoic acid

C17H19N3O5S — CID 21499003

IUPAC4-(4-aminophenoxy)-3-(cyclopropylmethylamino)-5-sulfamoylbenzoic acid
SMILESNc1ccc(Oc2c(NCC3CC3)cc(C(=O)O)cc2S(N)(=O)=O)cc1
InChIInChI=1S/C17H19N3O5S/c18-12-3-5-13(6-4-12)25-16-14(20-9-10-1-2-10)7-11(17(21)22)8-15(16)26(19,23)24/h3-8,10,20H,1-2,9,18H2,(H,21,22)(H2,19,23,24)
InChIKeyHXERBGRAMZRRBL-UHFFFAOYSA-N
MW377.42 g/mol
LogP2.23
Rot. Bonds7

About 4-(4-aminophenoxy)-3-(cyclopropylmethylamino)-5-sulfamoylbenzoic acid

4-(4-aminophenoxy)-3-(cyclopropylmethylamino)-5-sulfamoylbenzoic acid (PubChem CID 21499003) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is 4-(4-aminophenoxy)-3-(cyclopropylmethylamino)-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name4-(4-aminophenoxy)-3-(cyclopropylmethylamino)-5-sulfamoylbenzoic acid
PubChem CID21499003
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC Name4-(4-aminophenoxy)-3-(cyclopropylmethylamino)-5-sulfamoylbenzoic acid
SMILESNc1ccc(Oc2c(NCC3CC3)cc(C(=O)O)cc2S(N)(=O)=O)cc1
InChIInChI=1S/C17H19N3O5S/c18-12-3-5-13(6-4-12)25-16-14(20-9-10-1-2-10)7-11(17(21)22)8-15(16)26(19,23)24/h3-8,10,20H,1-2,9,18H2,(H,21,22)(H2,19,23,24)
InChIKeyHXERBGRAMZRRBL-UHFFFAOYSA-N
XLogP2.23
TPSA144.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenoxy)-3-(cyclopropylmethylamino)-5-sulfamoylbenzoic acid?
The IUPAC name of 4-(4-aminophenoxy)-3-(cyclopropylmethylamino)-5-sulfamoylbenzoic acid (CID 21499003) is 4-(4-aminophenoxy)-3-(cyclopropylmethylamino)-5-sulfamoylbenzoic acid.
What is the SMILES notation for 4-(4-aminophenoxy)-3-(cyclopropylmethylamino)-5-sulfamoylbenzoic acid?
The canonical SMILES for 4-(4-aminophenoxy)-3-(cyclopropylmethylamino)-5-sulfamoylbenzoic acid is Nc1ccc(Oc2c(NCC3CC3)cc(C(=O)O)cc2S(N)(=O)=O)cc1.
What is the InChIKey of 4-(4-aminophenoxy)-3-(cyclopropylmethylamino)-5-sulfamoylbenzoic acid?
The InChIKey is HXERBGRAMZRRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S/c18-12-3-5-13(6-4-12)25-16-14(20-9-10-1-2-10)7-11(17(21)22)8-15(16)26(19,23)24/h3-8,10,20H,1-2,9,18H2,(H,21,22)(H2,19,23,24).
What are the key properties of 4-(4-aminophenoxy)-3-(cyclopropylmethylamino)-5-sulfamoylbenzoic acid?
4-(4-aminophenoxy)-3-(cyclopropylmethylamino)-5-sulfamoylbenzoic acid has a molecular weight of 377.42 g/mol, XLogP of 2.23, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenoxy)-3-(cyclopropylmethylamino)-5-sulfamoylbenzoic acid is sourced from PubChem (CID 21499003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).