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

C26H18Cl6N2O4S — CID 87439033

IUPAC4-[4-[4-[4-amino-3-(trichloromethyl)phenoxy]phenyl]sulfonylphenoxy]-2-(trichloromethyl)aniline
SMILESNc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(N)c(C(Cl)(Cl)Cl)c4)cc3)cc2)cc1C(Cl)(Cl)Cl
InChIInChI=1S/C26H18Cl6N2O4S/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
InChIKeyXCFDGDVKLMAZRQ-UHFFFAOYSA-N
MW667.23 g/mol
LogP8.92
Rot. Bonds6

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

4-[4-[4-[4-amino-3-(trichloromethyl)phenoxy]phenyl]sulfonylphenoxy]-2-(trichloromethyl)aniline (PubChem CID 87439033) has the molecular formula C26H18Cl6N2O4S and a molecular weight of 667.23 g/mol. Its IUPAC name is 4-[4-[4-[4-amino-3-(trichloromethyl)phenoxy]phenyl]sulfonylphenoxy]-2-(trichloromethyl)aniline.

Molecular Properties

Compound Name4-[4-[4-[4-amino-3-(trichloromethyl)phenoxy]phenyl]sulfonylphenoxy]-2-(trichloromethyl)aniline
PubChem CID87439033
Molecular FormulaC26H18Cl6N2O4S
Molecular Weight667.23 g/mol
Exact Mass663.91
IUPAC Name4-[4-[4-[4-amino-3-(trichloromethyl)phenoxy]phenyl]sulfonylphenoxy]-2-(trichloromethyl)aniline
SMILESNc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(N)c(C(Cl)(Cl)Cl)c4)cc3)cc2)cc1C(Cl)(Cl)Cl
InChIInChI=1S/C26H18Cl6N2O4S/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
InChIKeyXCFDGDVKLMAZRQ-UHFFFAOYSA-N
XLogP8.92
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.23
LogP ≤ 58.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-[4-amino-3-(trichloromethyl)phenoxy]phenyl]sulfanylphenoxy]-2-(trichloromethyl)aniline
CID 87483345
4-[4-[4-[4-[4-(4-aminophenoxy)phenoxy]phenyl]sulfonylphenoxy]phenoxy]aniline;benzenesulfonylbenzene
CID 158973912
1-(benzenesulfonyl)-4-[4-[4-[4-(benzenesulfonyl)phenoxy]phenyl]sulfonylphenoxy]benzene
CID 175665287
4-[4-(4-methylphenyl)sulfonylphenoxy]aniline
CID 6611791
4-(4-hydroxyphenoxy)phenol;4-(4-hydroxyphenyl)sulfonylphenol
CID 161283209
1-[4-[4-[4-[4-[4-[4-(3,5-dimethylphenoxy)phenyl]sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]sulfonylphenoxy]-3,5-dimethylbenzene
CID 118474119
4-[3-(benzenesulfonyl)phenoxy]aniline
CID 175222333
3-[4-[4-(3-sulfanylphenoxy)phenyl]sulfonylphenoxy]benzenethiol
CID 170780586
2-[4-[4-(2-aminophenoxy)phenyl]sulfonylphenoxy]aniline;hydrochloride
CID 70475326
4-[4-[4-(4-aminophenoxy)phenyl]sulfonylphenoxy]aniline;1,1'-biphenyl
CID 160996826
1-bromo-3-[4-[4-(4-bromophenoxy)phenyl]sulfonylphenoxy]benzene
CID 20520967
4-(benzenesulfonyl)-2-(trifluoromethyl)aniline
CID 121234890

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-amino-3-(trichloromethyl)phenoxy]phenyl]sulfonylphenoxy]-2-(trichloromethyl)aniline?
The IUPAC name of 4-[4-[4-[4-amino-3-(trichloromethyl)phenoxy]phenyl]sulfonylphenoxy]-2-(trichloromethyl)aniline (CID 87439033) is 4-[4-[4-[4-amino-3-(trichloromethyl)phenoxy]phenyl]sulfonylphenoxy]-2-(trichloromethyl)aniline.
What is the SMILES notation for 4-[4-[4-[4-amino-3-(trichloromethyl)phenoxy]phenyl]sulfonylphenoxy]-2-(trichloromethyl)aniline?
The canonical SMILES for 4-[4-[4-[4-amino-3-(trichloromethyl)phenoxy]phenyl]sulfonylphenoxy]-2-(trichloromethyl)aniline is Nc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(N)c(C(Cl)(Cl)Cl)c4)cc3)cc2)cc1C(Cl)(Cl)Cl.
What is the InChIKey of 4-[4-[4-[4-amino-3-(trichloromethyl)phenoxy]phenyl]sulfonylphenoxy]-2-(trichloromethyl)aniline?
The InChIKey is XCFDGDVKLMAZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Cl6N2O4S/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-(trichloromethyl)phenoxy]phenyl]sulfonylphenoxy]-2-(trichloromethyl)aniline?
4-[4-[4-[4-amino-3-(trichloromethyl)phenoxy]phenyl]sulfonylphenoxy]-2-(trichloromethyl)aniline has a molecular weight of 667.23 g/mol, XLogP of 8.92, 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-(trichloromethyl)phenoxy]phenyl]sulfonylphenoxy]-2-(trichloromethyl)aniline is sourced from PubChem (CID 87439033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).