[4-[4-(3-aminobenzoyl)oxyphenyl]sulfonylphenyl] 3-aminobenzoate

C26H20N2O6S — CID 59364810

IUPAC[4-[4-(3-aminobenzoyl)oxyphenyl]sulfonylphenyl] 3-aminobenzoate
SMILESNc1cccc(C(=O)Oc2ccc(S(=O)(=O)c3ccc(OC(=O)c4cccc(N)c4)cc3)cc2)c1
InChIInChI=1S/C26H20N2O6S/c27-19-5-1-3-17(15-19)25(29)33-21-7-11-23(12-8-21)35(31,32)24-13-9-22(10-14-24)34-26(30)18-4-2-6-20(28)16-18/h1-16H,27-28H2
InChIKeyJJOFZCAHRBVGBZ-UHFFFAOYSA-N
MW488.52 g/mol
LogP4.12
Rot. Bonds6

About [4-[4-(3-aminobenzoyl)oxyphenyl]sulfonylphenyl] 3-aminobenzoate

[4-[4-(3-aminobenzoyl)oxyphenyl]sulfonylphenyl] 3-aminobenzoate (PubChem CID 59364810) has the molecular formula C26H20N2O6S and a molecular weight of 488.52 g/mol. Its IUPAC name is [4-[4-(3-aminobenzoyl)oxyphenyl]sulfonylphenyl] 3-aminobenzoate.

Molecular Properties

Compound Name[4-[4-(3-aminobenzoyl)oxyphenyl]sulfonylphenyl] 3-aminobenzoate
PubChem CID59364810
Molecular FormulaC26H20N2O6S
Molecular Weight488.52 g/mol
Exact Mass488.10
IUPAC Name[4-[4-(3-aminobenzoyl)oxyphenyl]sulfonylphenyl] 3-aminobenzoate
SMILESNc1cccc(C(=O)Oc2ccc(S(=O)(=O)c3ccc(OC(=O)c4cccc(N)c4)cc3)cc2)c1
InChIInChI=1S/C26H20N2O6S/c27-19-5-1-3-17(15-19)25(29)33-21-7-11-23(12-8-21)35(31,32)24-13-9-22(10-14-24)34-26(30)18-4-2-6-20(28)16-18/h1-16H,27-28H2
InChIKeyJJOFZCAHRBVGBZ-UHFFFAOYSA-N
XLogP4.12
TPSA138.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(3-aminobenzoyl)oxyphenyl]sulfonylphenyl] 3-aminobenzoate?
The IUPAC name of [4-[4-(3-aminobenzoyl)oxyphenyl]sulfonylphenyl] 3-aminobenzoate (CID 59364810) is [4-[4-(3-aminobenzoyl)oxyphenyl]sulfonylphenyl] 3-aminobenzoate.
What is the SMILES notation for [4-[4-(3-aminobenzoyl)oxyphenyl]sulfonylphenyl] 3-aminobenzoate?
The canonical SMILES for [4-[4-(3-aminobenzoyl)oxyphenyl]sulfonylphenyl] 3-aminobenzoate is Nc1cccc(C(=O)Oc2ccc(S(=O)(=O)c3ccc(OC(=O)c4cccc(N)c4)cc3)cc2)c1.
What is the InChIKey of [4-[4-(3-aminobenzoyl)oxyphenyl]sulfonylphenyl] 3-aminobenzoate?
The InChIKey is JJOFZCAHRBVGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O6S/c27-19-5-1-3-17(15-19)25(29)33-21-7-11-23(12-8-21)35(31,32)24-13-9-22(10-14-24)34-26(30)18-4-2-6-20(28)16-18/h1-16H,27-28H2.
What are the key properties of [4-[4-(3-aminobenzoyl)oxyphenyl]sulfonylphenyl] 3-aminobenzoate?
[4-[4-(3-aminobenzoyl)oxyphenyl]sulfonylphenyl] 3-aminobenzoate has a molecular weight of 488.52 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3-aminobenzoyl)oxyphenyl]sulfonylphenyl] 3-aminobenzoate is sourced from PubChem (CID 59364810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).