4-[4-[4-[4-amino-3-(trifluoromethyl)phenoxy]phenyl]sulfonylphenoxy]-2-(trifluoromethyl)aniline

C26H18F6N2O4S — CID 22058911

IUPAC4-[4-[4-[4-amino-3-(trifluoromethyl)phenoxy]phenyl]sulfonylphenoxy]-2-(trifluoromethyl)aniline
SMILESNc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(N)c(C(F)(F)F)c4)cc3)cc2)cc1C(F)(F)F
InChIInChI=1S/C26H18F6N2O4S/c27-25(28,29)21-13-17(5-11-23(21)33)37-15-1-7-19(8-2-15)39(35,36)20-9-3-16(4-10-20)38-18-6-12-24(34)22(14-18)26(30,31)32/h1-14H,33-34H2
InChIKeyPXGNKUKKVLYXMW-UHFFFAOYSA-N
MW568.50 g/mol
LogP7.31
Rot. Bonds6

About 4-[4-[4-[4-amino-3-(trifluoromethyl)phenoxy]phenyl]sulfonylphenoxy]-2-(trifluoromethyl)aniline

4-[4-[4-[4-amino-3-(trifluoromethyl)phenoxy]phenyl]sulfonylphenoxy]-2-(trifluoromethyl)aniline (PubChem CID 22058911) has the molecular formula C26H18F6N2O4S and a molecular weight of 568.50 g/mol. Its IUPAC name is 4-[4-[4-[4-amino-3-(trifluoromethyl)phenoxy]phenyl]sulfonylphenoxy]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[4-[4-[4-amino-3-(trifluoromethyl)phenoxy]phenyl]sulfonylphenoxy]-2-(trifluoromethyl)aniline
PubChem CID22058911
Molecular FormulaC26H18F6N2O4S
Molecular Weight568.50 g/mol
Exact Mass568.09
IUPAC Name4-[4-[4-[4-amino-3-(trifluoromethyl)phenoxy]phenyl]sulfonylphenoxy]-2-(trifluoromethyl)aniline
SMILESNc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(N)c(C(F)(F)F)c4)cc3)cc2)cc1C(F)(F)F
InChIInChI=1S/C26H18F6N2O4S/c27-25(28,29)21-13-17(5-11-23(21)33)37-15-1-7-19(8-2-15)39(35,36)20-9-3-16(4-10-20)38-18-6-12-24(34)22(14-18)26(30,31)32/h1-14H,33-34H2
InChIKeyPXGNKUKKVLYXMW-UHFFFAOYSA-N
XLogP7.31
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.50
LogP ≤ 57.31
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-[4-[4-[4-amino-3-(trifluoromethyl)phenoxy]phenyl]sulfonylphenoxy]-2-(trifluoromethyl)aniline?
The IUPAC name of 4-[4-[4-[4-amino-3-(trifluoromethyl)phenoxy]phenyl]sulfonylphenoxy]-2-(trifluoromethyl)aniline (CID 22058911) is 4-[4-[4-[4-amino-3-(trifluoromethyl)phenoxy]phenyl]sulfonylphenoxy]-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[4-[4-[4-amino-3-(trifluoromethyl)phenoxy]phenyl]sulfonylphenoxy]-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-[4-[4-[4-amino-3-(trifluoromethyl)phenoxy]phenyl]sulfonylphenoxy]-2-(trifluoromethyl)aniline is Nc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(N)c(C(F)(F)F)c4)cc3)cc2)cc1C(F)(F)F.
What is the InChIKey of 4-[4-[4-[4-amino-3-(trifluoromethyl)phenoxy]phenyl]sulfonylphenoxy]-2-(trifluoromethyl)aniline?
The InChIKey is PXGNKUKKVLYXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F6N2O4S/c27-25(28,29)21-13-17(5-11-23(21)33)37-15-1-7-19(8-2-15)39(35,36)20-9-3-16(4-10-20)38-18-6-12-24(34)22(14-18)26(30,31)32/h1-14H,33-34H2.
What are the key properties of 4-[4-[4-[4-amino-3-(trifluoromethyl)phenoxy]phenyl]sulfonylphenoxy]-2-(trifluoromethyl)aniline?
4-[4-[4-[4-amino-3-(trifluoromethyl)phenoxy]phenyl]sulfonylphenoxy]-2-(trifluoromethyl)aniline has a molecular weight of 568.50 g/mol, XLogP of 7.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-amino-3-(trifluoromethyl)phenoxy]phenyl]sulfonylphenoxy]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 22058911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).