4-[3-[[3-(4-cyanophenoxy)anilino]sulfanylamino]phenoxy]benzonitrile

C26H18N4O2S — CID 126674701

IUPAC4-[3-[[3-(4-cyanophenoxy)anilino]sulfanylamino]phenoxy]benzonitrile
SMILESN#Cc1ccc(Oc2cccc(NSNc3cccc(Oc4ccc(C#N)cc4)c3)c2)cc1
InChIInChI=1S/C26H18N4O2S/c27-17-19-7-11-23(12-8-19)31-25-5-1-3-21(15-25)29-33-30-22-4-2-6-26(16-22)32-24-13-9-20(18-28)10-14-24/h1-16,29-30H
InChIKeyXRKHGXCHHLSUEA-UHFFFAOYSA-N
MW450.52 g/mol
LogP7.10
Rot. Bonds8

About 4-[3-[[3-(4-cyanophenoxy)anilino]sulfanylamino]phenoxy]benzonitrile

4-[3-[[3-(4-cyanophenoxy)anilino]sulfanylamino]phenoxy]benzonitrile (PubChem CID 126674701) has the molecular formula C26H18N4O2S and a molecular weight of 450.52 g/mol. Its IUPAC name is 4-[3-[[3-(4-cyanophenoxy)anilino]sulfanylamino]phenoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-[[3-(4-cyanophenoxy)anilino]sulfanylamino]phenoxy]benzonitrile
PubChem CID126674701
Molecular FormulaC26H18N4O2S
Molecular Weight450.52 g/mol
Exact Mass450.12
IUPAC Name4-[3-[[3-(4-cyanophenoxy)anilino]sulfanylamino]phenoxy]benzonitrile
SMILESN#Cc1ccc(Oc2cccc(NSNc3cccc(Oc4ccc(C#N)cc4)c3)c2)cc1
InChIInChI=1S/C26H18N4O2S/c27-17-19-7-11-23(12-8-19)31-25-5-1-3-21(15-25)29-33-30-22-4-2-6-26(16-22)32-24-13-9-20(18-28)10-14-24/h1-16,29-30H
InChIKeyXRKHGXCHHLSUEA-UHFFFAOYSA-N
XLogP7.10
TPSA90.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.52
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[3-[[3-(4-cyanophenoxy)anilino]sulfanylamino]phenoxy]benzonitrile with MolForge

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Related Compounds

4-(3-iodophenoxy)benzonitrile
CID 43137980
4-(3-methoxyphenoxy)benzonitrile
CID 15643687
sodium 4-[3-(4-cyanophenoxy)anilino]-4-oxobutanoate
CID 166181915
4-(3-formylphenoxy)benzonitrile
CID 13238540
4-(8-methylnaphthalen-2-yl)oxybenzonitrile
CID 126674699
4-[4-(methylamino)phenoxy]benzonitrile
CID 15622757
4-[(4,6-diphenoxy-1,3,5-triazin-2-yl)oxy]benzonitrile
CID 162501099
N-[3-(4-cyanophenoxy)phenyl]-5-cyclopropyl-1,3-oxazole-4-carboxamide
CID 146084505
1-(2-phenylethynyl)-3-[4-(2-phenylethynyl)phenoxy]benzene
CID 139902783
3-(4-formylphenoxy)benzonitrile
CID 13238539
3-(4-cyanophenoxy)-N-(2-hydroxypropyl)benzamide
CID 111469744
argon;4-(4-chlorophenoxy)benzonitrile
CID 158538207

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[3-(4-cyanophenoxy)anilino]sulfanylamino]phenoxy]benzonitrile?
The IUPAC name of 4-[3-[[3-(4-cyanophenoxy)anilino]sulfanylamino]phenoxy]benzonitrile (CID 126674701) is 4-[3-[[3-(4-cyanophenoxy)anilino]sulfanylamino]phenoxy]benzonitrile.
What is the SMILES notation for 4-[3-[[3-(4-cyanophenoxy)anilino]sulfanylamino]phenoxy]benzonitrile?
The canonical SMILES for 4-[3-[[3-(4-cyanophenoxy)anilino]sulfanylamino]phenoxy]benzonitrile is N#Cc1ccc(Oc2cccc(NSNc3cccc(Oc4ccc(C#N)cc4)c3)c2)cc1.
What is the InChIKey of 4-[3-[[3-(4-cyanophenoxy)anilino]sulfanylamino]phenoxy]benzonitrile?
The InChIKey is XRKHGXCHHLSUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N4O2S/c27-17-19-7-11-23(12-8-19)31-25-5-1-3-21(15-25)29-33-30-22-4-2-6-26(16-22)32-24-13-9-20(18-28)10-14-24/h1-16,29-30H.
What are the key properties of 4-[3-[[3-(4-cyanophenoxy)anilino]sulfanylamino]phenoxy]benzonitrile?
4-[3-[[3-(4-cyanophenoxy)anilino]sulfanylamino]phenoxy]benzonitrile has a molecular weight of 450.52 g/mol, XLogP of 7.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[3-(4-cyanophenoxy)anilino]sulfanylamino]phenoxy]benzonitrile is sourced from PubChem (CID 126674701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).