4-[4-[4-[4-[4-(4-aminophenoxy)phenoxy]phenyl]sulfonylphenoxy]phenoxy]aniline;benzenesulfonylbenzene

C48H38N2O8S2 — CID 158973912

IUPAC4-[4-[4-[4-[4-(4-aminophenoxy)phenoxy]phenyl]sulfonylphenoxy]phenoxy]aniline;benzenesulfonylbenzene
SMILESNc1ccc(Oc2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(Oc6ccc(N)cc6)cc5)cc4)cc3)cc2)cc1.O=S(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H28N2O6S.C12H10O2S/c37-25-1-5-27(6-2-25)41-29-9-13-31(14-10-29)43-33-17-21-35(22-18-33)45(39,40)36-23-19-34(20-24-36)44-32-15-11-30(12-16-32)42-28-7-3-26(38)4-8-28;13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-24H,37-38H2;1-10H
InChIKeyJODKNEFWZFYAKW-UHFFFAOYSA-N
MW834.97 g/mol
LogP11.37
Rot. Bonds12

About 4-[4-[4-[4-[4-(4-aminophenoxy)phenoxy]phenyl]sulfonylphenoxy]phenoxy]aniline;benzenesulfonylbenzene

4-[4-[4-[4-[4-(4-aminophenoxy)phenoxy]phenyl]sulfonylphenoxy]phenoxy]aniline;benzenesulfonylbenzene (PubChem CID 158973912) has the molecular formula C48H38N2O8S2 and a molecular weight of 834.97 g/mol. Its IUPAC name is 4-[4-[4-[4-[4-(4-aminophenoxy)phenoxy]phenyl]sulfonylphenoxy]phenoxy]aniline;benzenesulfonylbenzene.

Molecular Properties

Compound Name4-[4-[4-[4-[4-(4-aminophenoxy)phenoxy]phenyl]sulfonylphenoxy]phenoxy]aniline;benzenesulfonylbenzene
PubChem CID158973912
Molecular FormulaC48H38N2O8S2
Molecular Weight834.97 g/mol
Exact Mass834.21
IUPAC Name4-[4-[4-[4-[4-(4-aminophenoxy)phenoxy]phenyl]sulfonylphenoxy]phenoxy]aniline;benzenesulfonylbenzene
SMILESNc1ccc(Oc2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(Oc6ccc(N)cc6)cc5)cc4)cc3)cc2)cc1.O=S(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H28N2O6S.C12H10O2S/c37-25-1-5-27(6-2-25)41-29-9-13-31(14-10-29)43-33-17-21-35(22-18-33)45(39,40)36-23-19-34(20-24-36)44-32-15-11-30(12-16-32)42-28-7-3-26(38)4-8-28;13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-24H,37-38H2;1-10H
InChIKeyJODKNEFWZFYAKW-UHFFFAOYSA-N
XLogP11.37
TPSA157.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.97
LogP ≤ 511.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[4-[4-(4-aminophenoxy)phenyl]sulfonylphenoxy]aniline;1,1'-biphenyl
CID 160996826
1-(benzenesulfonyl)-4-[4-[4-[4-(benzenesulfonyl)phenoxy]phenyl]sulfonylphenoxy]benzene
CID 175665287
4-[3-(benzenesulfonyl)phenoxy]aniline
CID 175222333
4-[4-(4-methylphenyl)sulfonylphenoxy]aniline
CID 6611791
4-phenoxyaniline
CID 158390066
1-(4-fluorophenyl)sulfonyl-4-phenoxybenzene
CID 853558
1-[4-(benzenesulfonyl)phenoxy]-4-[(2-methylpropan-2-yl)oxy]benzene
CID 155030070
4-(4-aminophenyl)sulfonylaniline;dihydroiodide
CID 24833766
2-[4-[4-(2-aminophenoxy)phenyl]sulfonylphenoxy]aniline;hydrochloride
CID 70475326
4-(4-aminophenoxy)aniline
CID 161415647
4-[4-[4-[4-(4-phenylphenoxy)phenyl]sulfonylphenoxy]phenyl]phenol
CID 155639778
3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;4-[9-(4-aminophenyl)fluoren-9-yl]aniline
CID 162169591

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-[4-(4-aminophenoxy)phenoxy]phenyl]sulfonylphenoxy]phenoxy]aniline;benzenesulfonylbenzene?
The IUPAC name of 4-[4-[4-[4-[4-(4-aminophenoxy)phenoxy]phenyl]sulfonylphenoxy]phenoxy]aniline;benzenesulfonylbenzene (CID 158973912) is 4-[4-[4-[4-[4-(4-aminophenoxy)phenoxy]phenyl]sulfonylphenoxy]phenoxy]aniline;benzenesulfonylbenzene.
What is the SMILES notation for 4-[4-[4-[4-[4-(4-aminophenoxy)phenoxy]phenyl]sulfonylphenoxy]phenoxy]aniline;benzenesulfonylbenzene?
The canonical SMILES for 4-[4-[4-[4-[4-(4-aminophenoxy)phenoxy]phenyl]sulfonylphenoxy]phenoxy]aniline;benzenesulfonylbenzene is Nc1ccc(Oc2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(Oc6ccc(N)cc6)cc5)cc4)cc3)cc2)cc1.O=S(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[4-[4-[4-[4-(4-aminophenoxy)phenoxy]phenyl]sulfonylphenoxy]phenoxy]aniline;benzenesulfonylbenzene?
The InChIKey is JODKNEFWZFYAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N2O6S.C12H10O2S/c37-25-1-5-27(6-2-25)41-29-9-13-31(14-10-29)43-33-17-21-35(22-18-33)45(39,40)36-23-19-34(20-24-36)44-32-15-11-30(12-16-32)42-28-7-3-26(38)4-8-28;13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-24H,37-38H2;1-10H.
What are the key properties of 4-[4-[4-[4-[4-(4-aminophenoxy)phenoxy]phenyl]sulfonylphenoxy]phenoxy]aniline;benzenesulfonylbenzene?
4-[4-[4-[4-[4-(4-aminophenoxy)phenoxy]phenyl]sulfonylphenoxy]phenoxy]aniline;benzenesulfonylbenzene has a molecular weight of 834.97 g/mol, XLogP of 11.37, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-[4-(4-aminophenoxy)phenoxy]phenyl]sulfonylphenoxy]phenoxy]aniline;benzenesulfonylbenzene is sourced from PubChem (CID 158973912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).