4-[4-[4-(4-aminophenoxy)phenyl]sulfonylphenoxy]aniline;1,1'-biphenyl

C36H30N2O4S — CID 160996826

IUPAC4-[4-[4-(4-aminophenoxy)phenyl]sulfonylphenoxy]aniline;1,1'-biphenyl
SMILESNc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(N)cc4)cc3)cc2)cc1.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H20N2O4S.C12H10/c25-17-1-5-19(6-2-17)29-21-9-13-23(14-10-21)31(27,28)24-15-11-22(12-16-24)30-20-7-3-18(26)4-8-20;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-16H,25-26H2;1-10H
InChIKeyTVIZUNAXFXCOII-UHFFFAOYSA-N
MW586.71 g/mol
LogP8.62
Rot. Bonds7

About 4-[4-[4-(4-aminophenoxy)phenyl]sulfonylphenoxy]aniline;1,1'-biphenyl

4-[4-[4-(4-aminophenoxy)phenyl]sulfonylphenoxy]aniline;1,1'-biphenyl (PubChem CID 160996826) has the molecular formula C36H30N2O4S and a molecular weight of 586.71 g/mol. Its IUPAC name is 4-[4-[4-(4-aminophenoxy)phenyl]sulfonylphenoxy]aniline;1,1'-biphenyl.

Molecular Properties

Compound Name4-[4-[4-(4-aminophenoxy)phenyl]sulfonylphenoxy]aniline;1,1'-biphenyl
PubChem CID160996826
Molecular FormulaC36H30N2O4S
Molecular Weight586.71 g/mol
Exact Mass586.19
IUPAC Name4-[4-[4-(4-aminophenoxy)phenyl]sulfonylphenoxy]aniline;1,1'-biphenyl
SMILESNc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(N)cc4)cc3)cc2)cc1.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H20N2O4S.C12H10/c25-17-1-5-19(6-2-17)29-21-9-13-23(14-10-21)31(27,28)24-15-11-22(12-16-24)30-20-7-3-18(26)4-8-20;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-16H,25-26H2;1-10H
InChIKeyTVIZUNAXFXCOII-UHFFFAOYSA-N
XLogP8.62
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.71
LogP ≤ 58.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[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-[3-(benzenesulfonyl)phenoxy]aniline
CID 175222333
4-[4-[4-[4-(4-phenylphenoxy)phenyl]sulfonylphenoxy]phenyl]phenol
CID 155639778
4-[4-(4-methylphenyl)sulfonylphenoxy]aniline
CID 6611791
4-phenoxyaniline
CID 158390066
1-(4-fluorophenyl)sulfonyl-4-phenoxybenzene
CID 853558
4-(4-aminophenyl)sulfonylaniline;dihydroiodide
CID 24833766
2-[4-[4-(2-aminophenoxy)phenyl]sulfonylphenoxy]aniline;hydrochloride
CID 70475326
4-[4-[4-[4-[4-(4-carboxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]benzoic acid
CID 22404867
lithium;hydride;1-phenyl-4-(4-phenylphenoxy)benzene
CID 175041898
4-(4-aminophenoxy)aniline
CID 161415647

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-aminophenoxy)phenyl]sulfonylphenoxy]aniline;1,1'-biphenyl?
The IUPAC name of 4-[4-[4-(4-aminophenoxy)phenyl]sulfonylphenoxy]aniline;1,1'-biphenyl (CID 160996826) is 4-[4-[4-(4-aminophenoxy)phenyl]sulfonylphenoxy]aniline;1,1'-biphenyl.
What is the SMILES notation for 4-[4-[4-(4-aminophenoxy)phenyl]sulfonylphenoxy]aniline;1,1'-biphenyl?
The canonical SMILES for 4-[4-[4-(4-aminophenoxy)phenyl]sulfonylphenoxy]aniline;1,1'-biphenyl is Nc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(N)cc4)cc3)cc2)cc1.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 4-[4-[4-(4-aminophenoxy)phenyl]sulfonylphenoxy]aniline;1,1'-biphenyl?
The InChIKey is TVIZUNAXFXCOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4S.C12H10/c25-17-1-5-19(6-2-17)29-21-9-13-23(14-10-21)31(27,28)24-15-11-22(12-16-24)30-20-7-3-18(26)4-8-20;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-16H,25-26H2;1-10H.
What are the key properties of 4-[4-[4-(4-aminophenoxy)phenyl]sulfonylphenoxy]aniline;1,1'-biphenyl?
4-[4-[4-(4-aminophenoxy)phenyl]sulfonylphenoxy]aniline;1,1'-biphenyl has a molecular weight of 586.71 g/mol, XLogP of 8.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-aminophenoxy)phenyl]sulfonylphenoxy]aniline;1,1'-biphenyl is sourced from PubChem (CID 160996826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).