4-[3-[3-(4-aminophenyl)sulfanylphenyl]sulfonylphenyl]sulfanylaniline

C24H20N2O2S3 — CID 2244746

IUPAC4-[3-[3-(4-aminophenyl)sulfanylphenyl]sulfonylphenyl]sulfanylaniline
SMILESNc1ccc(Sc2cccc(S(=O)(=O)c3cccc(Sc4ccc(N)cc4)c3)c2)cc1
InChIInChI=1S/C24H20N2O2S3/c25-17-7-11-19(12-8-17)29-21-3-1-5-23(15-21)31(27,28)24-6-2-4-22(16-24)30-20-13-9-18(26)10-14-20/h1-16H,25-26H2
InChIKeyVKKWZKORFUKNGF-UHFFFAOYSA-N
MW464.64 g/mol
LogP5.99
Rot. Bonds6

About 4-[3-[3-(4-aminophenyl)sulfanylphenyl]sulfonylphenyl]sulfanylaniline

4-[3-[3-(4-aminophenyl)sulfanylphenyl]sulfonylphenyl]sulfanylaniline (PubChem CID 2244746) has the molecular formula C24H20N2O2S3 and a molecular weight of 464.64 g/mol. Its IUPAC name is 4-[3-[3-(4-aminophenyl)sulfanylphenyl]sulfonylphenyl]sulfanylaniline.

Molecular Properties

Compound Name4-[3-[3-(4-aminophenyl)sulfanylphenyl]sulfonylphenyl]sulfanylaniline
PubChem CID2244746
Molecular FormulaC24H20N2O2S3
Molecular Weight464.64 g/mol
Exact Mass464.07
IUPAC Name4-[3-[3-(4-aminophenyl)sulfanylphenyl]sulfonylphenyl]sulfanylaniline
SMILESNc1ccc(Sc2cccc(S(=O)(=O)c3cccc(Sc4ccc(N)cc4)c3)c2)cc1
InChIInChI=1S/C24H20N2O2S3/c25-17-7-11-19(12-8-17)29-21-3-1-5-23(15-21)31(27,28)24-6-2-4-22(16-24)30-20-13-9-18(26)10-14-20/h1-16H,25-26H2
InChIKeyVKKWZKORFUKNGF-UHFFFAOYSA-N
XLogP5.99
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.64
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(4-aminophenyl)sulfanylphenyl]sulfonylphenyl]sulfanylaniline?
The IUPAC name of 4-[3-[3-(4-aminophenyl)sulfanylphenyl]sulfonylphenyl]sulfanylaniline (CID 2244746) is 4-[3-[3-(4-aminophenyl)sulfanylphenyl]sulfonylphenyl]sulfanylaniline.
What is the SMILES notation for 4-[3-[3-(4-aminophenyl)sulfanylphenyl]sulfonylphenyl]sulfanylaniline?
The canonical SMILES for 4-[3-[3-(4-aminophenyl)sulfanylphenyl]sulfonylphenyl]sulfanylaniline is Nc1ccc(Sc2cccc(S(=O)(=O)c3cccc(Sc4ccc(N)cc4)c3)c2)cc1.
What is the InChIKey of 4-[3-[3-(4-aminophenyl)sulfanylphenyl]sulfonylphenyl]sulfanylaniline?
The InChIKey is VKKWZKORFUKNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O2S3/c25-17-7-11-19(12-8-17)29-21-3-1-5-23(15-21)31(27,28)24-6-2-4-22(16-24)30-20-13-9-18(26)10-14-20/h1-16H,25-26H2.
What are the key properties of 4-[3-[3-(4-aminophenyl)sulfanylphenyl]sulfonylphenyl]sulfanylaniline?
4-[3-[3-(4-aminophenyl)sulfanylphenyl]sulfonylphenyl]sulfanylaniline has a molecular weight of 464.64 g/mol, XLogP of 5.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(4-aminophenyl)sulfanylphenyl]sulfonylphenyl]sulfanylaniline is sourced from PubChem (CID 2244746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).