3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione

C40H26N2O10S — CID 170852032

IUPAC3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione
SMILESNc1cccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4cccc(N)c4)cc3)cc2)c1.O=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21
InChIInChI=1S/C24H20N2O4S.C16H6O6/c25-17-3-1-5-21(15-17)29-19-7-11-23(12-8-19)31(27,28)24-13-9-20(10-14-24)30-22-6-2-4-18(26)16-22;17-13-9-3-1-7(5-11(9)15(19)21-13)8-2-4-10-12(6-8)16(20)22-14(10)18/h1-16H,25-26H2;1-6H
InChIKeyFIRLZOVAGRSTLV-UHFFFAOYSA-N
MW726.72 g/mol
LogP7.24
Rot. Bonds7

About 3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione

3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione (PubChem CID 170852032) has the molecular formula C40H26N2O10S and a molecular weight of 726.72 g/mol. Its IUPAC name is 3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione
PubChem CID170852032
Molecular FormulaC40H26N2O10S
Molecular Weight726.72 g/mol
Exact Mass726.13
IUPAC Name3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione
SMILESNc1cccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4cccc(N)c4)cc3)cc2)c1.O=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21
InChIInChI=1S/C24H20N2O4S.C16H6O6/c25-17-3-1-5-21(15-17)29-19-7-11-23(12-8-19)31(27,28)24-13-9-20(10-14-24)30-22-6-2-4-18(26)16-22;17-13-9-3-1-7(5-11(9)15(19)21-13)8-2-4-10-12(6-8)16(20)22-14(10)18/h1-16H,25-26H2;1-6H
InChIKeyFIRLZOVAGRSTLV-UHFFFAOYSA-N
XLogP7.24
TPSA191.38 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500726.72
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-(4-Aminophenoxy)aniline;4-[4-[4-(4-aminophenoxy)phenyl]sulfonylphenoxy]aniline;1,3-dioxo-2-benzofuran-5-carboxylic acid
CID 44148968
4-(4-Aminophenoxy)aniline;4-(4-aminophenyl)sulfonylaniline;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione
CID 44153751
4-(4-Aminophenyl)sulfonylaniline;2-benzofuran-1,3-dione;5-[4-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]phenoxy]-2-benzofuran-1,3-dione
CID 44154107
3-[3-(3-Aminophenoxy)phenoxy]aniline;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione
CID 170852031
3-[4-[4-(3-Aminophenoxy)phenyl]phenoxy]aniline;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone
CID 170852094
3-[4-[4-(3-Aminophenoxy)phenyl]sulfonylphenoxy]aniline;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;methane
CID 163825197
4-(4-Aminophenoxy)aniline;3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;1,3-dioxo-2-benzofuran-5-carboxylic acid
CID 44151189
2-[3-[4-[4-[3-[1,3-Dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione
CID 54448540
4,8-Bis[4-(3-aminophenoxy)phenyl]furo[3,4-f][2]benzofuran-1,3,5,7-tetrone
CID 57061746
3-[4-[4-(3-Aminophenoxy)phenyl]sulfonylphenoxy]aniline;bis[4-(3-aminophenoxy)phenyl]methanone
CID 159147776
4-[4-[4-(4-Aminophenoxy)phenyl]sulfonylphenoxy]aniline;bis(2-benzofuran-1,3-dione);ethane
CID 159422942
5-(1,3-Dioxoisoindole-5-carbonyl)-2-[3-[4-(4-phenoxyphenyl)sulfonylphenoxy]phenyl]isoindole-1,3-dione
CID 85826872

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione?
The IUPAC name of 3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione (CID 170852032) is 3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione.
What is the SMILES notation for 3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione?
The canonical SMILES for 3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione is Nc1cccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4cccc(N)c4)cc3)cc2)c1.O=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21.
What is the InChIKey of 3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione?
The InChIKey is FIRLZOVAGRSTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4S.C16H6O6/c25-17-3-1-5-21(15-17)29-19-7-11-23(12-8-19)31(27,28)24-13-9-20(10-14-24)30-22-6-2-4-18(26)16-22;17-13-9-3-1-7(5-11(9)15(19)21-13)8-2-4-10-12(6-8)16(20)22-14(10)18/h1-16H,25-26H2;1-6H.
What are the key properties of 3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione?
3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione has a molecular weight of 726.72 g/mol, XLogP of 7.24, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione is sourced from PubChem (CID 170852032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).