2-(4-carbamimidoylphenoxy)-5-(naphthalen-2-ylsulfonylamino)benzoic acid

C24H19N3O5S — CID 22380942

IUPAC2-(4-carbamimidoylphenoxy)-5-(naphthalen-2-ylsulfonylamino)benzoic acid
SMILES[H]/N=C(\N)c1ccc(Oc2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)O)cc1
InChIInChI=1S/C24H19N3O5S/c25-23(26)16-5-9-19(10-6-16)32-22-12-8-18(14-21(22)24(28)29)27-33(30,31)20-11-7-15-3-1-2-4-17(15)13-20/h1-14,27H,(H3,25,26)(H,28,29)
InChIKeyGZZCUHFXGOTCBQ-UHFFFAOYSA-N
MW461.50 g/mol
LogP4.42
Rot. Bonds7

About 2-(4-carbamimidoylphenoxy)-5-(naphthalen-2-ylsulfonylamino)benzoic acid

2-(4-carbamimidoylphenoxy)-5-(naphthalen-2-ylsulfonylamino)benzoic acid (PubChem CID 22380942) has the molecular formula C24H19N3O5S and a molecular weight of 461.50 g/mol. Its IUPAC name is 2-(4-carbamimidoylphenoxy)-5-(naphthalen-2-ylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name2-(4-carbamimidoylphenoxy)-5-(naphthalen-2-ylsulfonylamino)benzoic acid
PubChem CID22380942
Molecular FormulaC24H19N3O5S
Molecular Weight461.50 g/mol
Exact Mass461.10
IUPAC Name2-(4-carbamimidoylphenoxy)-5-(naphthalen-2-ylsulfonylamino)benzoic acid
SMILES[H]/N=C(\N)c1ccc(Oc2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)O)cc1
InChIInChI=1S/C24H19N3O5S/c25-23(26)16-5-9-19(10-6-16)32-22-12-8-18(14-21(22)24(28)29)27-33(30,31)20-11-7-15-3-1-2-4-17(15)13-20/h1-14,27H,(H3,25,26)(H,28,29)
InChIKeyGZZCUHFXGOTCBQ-UHFFFAOYSA-N
XLogP4.42
TPSA142.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamimidoylphenoxy)-5-(naphthalen-2-ylsulfonylamino)benzoic acid?
The IUPAC name of 2-(4-carbamimidoylphenoxy)-5-(naphthalen-2-ylsulfonylamino)benzoic acid (CID 22380942) is 2-(4-carbamimidoylphenoxy)-5-(naphthalen-2-ylsulfonylamino)benzoic acid.
What is the SMILES notation for 2-(4-carbamimidoylphenoxy)-5-(naphthalen-2-ylsulfonylamino)benzoic acid?
The canonical SMILES for 2-(4-carbamimidoylphenoxy)-5-(naphthalen-2-ylsulfonylamino)benzoic acid is [H]/N=C(\N)c1ccc(Oc2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)O)cc1.
What is the InChIKey of 2-(4-carbamimidoylphenoxy)-5-(naphthalen-2-ylsulfonylamino)benzoic acid?
The InChIKey is GZZCUHFXGOTCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O5S/c25-23(26)16-5-9-19(10-6-16)32-22-12-8-18(14-21(22)24(28)29)27-33(30,31)20-11-7-15-3-1-2-4-17(15)13-20/h1-14,27H,(H3,25,26)(H,28,29).
What are the key properties of 2-(4-carbamimidoylphenoxy)-5-(naphthalen-2-ylsulfonylamino)benzoic acid?
2-(4-carbamimidoylphenoxy)-5-(naphthalen-2-ylsulfonylamino)benzoic acid has a molecular weight of 461.50 g/mol, XLogP of 4.42, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamimidoylphenoxy)-5-(naphthalen-2-ylsulfonylamino)benzoic acid is sourced from PubChem (CID 22380942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).