(4-aminophenyl) 4-[4-(4-aminophenoxy)carbonylphenyl]sulfonylbenzoate

C26H20N2O6S — CID 141253966

IUPAC(4-aminophenyl) 4-[4-(4-aminophenoxy)carbonylphenyl]sulfonylbenzoate
SMILESNc1ccc(OC(=O)c2ccc(S(=O)(=O)c3ccc(C(=O)Oc4ccc(N)cc4)cc3)cc2)cc1
InChIInChI=1S/C26H20N2O6S/c27-19-5-9-21(10-6-19)33-25(29)17-1-13-23(14-2-17)35(31,32)24-15-3-18(4-16-24)26(30)34-22-11-7-20(28)8-12-22/h1-16H,27-28H2
InChIKeyUCDSSLXPPKJGLQ-UHFFFAOYSA-N
MW488.52 g/mol
LogP4.12
Rot. Bonds6

About (4-aminophenyl) 4-[4-(4-aminophenoxy)carbonylphenyl]sulfonylbenzoate

(4-aminophenyl) 4-[4-(4-aminophenoxy)carbonylphenyl]sulfonylbenzoate (PubChem CID 141253966) has the molecular formula C26H20N2O6S and a molecular weight of 488.52 g/mol. Its IUPAC name is (4-aminophenyl) 4-[4-(4-aminophenoxy)carbonylphenyl]sulfonylbenzoate.

Molecular Properties

Compound Name(4-aminophenyl) 4-[4-(4-aminophenoxy)carbonylphenyl]sulfonylbenzoate
PubChem CID141253966
Molecular FormulaC26H20N2O6S
Molecular Weight488.52 g/mol
Exact Mass488.10
IUPAC Name(4-aminophenyl) 4-[4-(4-aminophenoxy)carbonylphenyl]sulfonylbenzoate
SMILESNc1ccc(OC(=O)c2ccc(S(=O)(=O)c3ccc(C(=O)Oc4ccc(N)cc4)cc3)cc2)cc1
InChIInChI=1S/C26H20N2O6S/c27-19-5-9-21(10-6-19)33-25(29)17-1-13-23(14-2-17)35(31,32)24-15-3-18(4-16-24)26(30)34-22-11-7-20(28)8-12-22/h1-16H,27-28H2
InChIKeyUCDSSLXPPKJGLQ-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': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'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-aminophenyl) 4-[4-(4-aminophenoxy)carbonylphenyl]sulfonylbenzoate?
The IUPAC name of (4-aminophenyl) 4-[4-(4-aminophenoxy)carbonylphenyl]sulfonylbenzoate (CID 141253966) is (4-aminophenyl) 4-[4-(4-aminophenoxy)carbonylphenyl]sulfonylbenzoate.
What is the SMILES notation for (4-aminophenyl) 4-[4-(4-aminophenoxy)carbonylphenyl]sulfonylbenzoate?
The canonical SMILES for (4-aminophenyl) 4-[4-(4-aminophenoxy)carbonylphenyl]sulfonylbenzoate is Nc1ccc(OC(=O)c2ccc(S(=O)(=O)c3ccc(C(=O)Oc4ccc(N)cc4)cc3)cc2)cc1.
What is the InChIKey of (4-aminophenyl) 4-[4-(4-aminophenoxy)carbonylphenyl]sulfonylbenzoate?
The InChIKey is UCDSSLXPPKJGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O6S/c27-19-5-9-21(10-6-19)33-25(29)17-1-13-23(14-2-17)35(31,32)24-15-3-18(4-16-24)26(30)34-22-11-7-20(28)8-12-22/h1-16H,27-28H2.
What are the key properties of (4-aminophenyl) 4-[4-(4-aminophenoxy)carbonylphenyl]sulfonylbenzoate?
(4-aminophenyl) 4-[4-(4-aminophenoxy)carbonylphenyl]sulfonylbenzoate 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-aminophenyl) 4-[4-(4-aminophenoxy)carbonylphenyl]sulfonylbenzoate is sourced from PubChem (CID 141253966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).