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

C44H33F3N2O10S — CID 163825197

IUPAC3-[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
SMILESC.CC(c1ccc2c(c1)C(=O)OC2=O)(c1ccc2c(c1)C(=O)OC2=O)C(F)(F)F.Nc1cccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4cccc(N)c4)cc3)cc2)c1
InChIInChI=1S/C24H20N2O4S.C19H9F3O6.CH4/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;1-18(19(20,21)22,8-2-4-10-12(6-8)16(25)27-14(10)23)9-3-5-11-13(7-9)17(26)28-15(11)24;/h1-16H,25-26H2;2-7H,1H3;1H4
InChIKeyNYWHYTOYJUHNBQ-UHFFFAOYSA-N
MW838.81 g/mol
LogP9.08
Rot. Bonds8

About 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

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 (PubChem CID 163825197) has the molecular formula C44H33F3N2O10S and a molecular weight of 838.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID163825197
Molecular FormulaC44H33F3N2O10S
Molecular Weight838.81 g/mol
Exact Mass838.18
IUPAC Name3-[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
SMILESC.CC(c1ccc2c(c1)C(=O)OC2=O)(c1ccc2c(c1)C(=O)OC2=O)C(F)(F)F.Nc1cccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4cccc(N)c4)cc3)cc2)c1
InChIInChI=1S/C24H20N2O4S.C19H9F3O6.CH4/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;1-18(19(20,21)22,8-2-4-10-12(6-8)16(25)27-14(10)23)9-3-5-11-13(7-9)17(26)28-15(11)24;/h1-16H,25-26H2;2-7H,1H3;1H4
InChIKeyNYWHYTOYJUHNBQ-UHFFFAOYSA-N
XLogP9.08
TPSA191.38 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500838.81
LogP ≤ 59.08
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
3-[4-[4-(3-Aminophenoxy)phenyl]sulfonylphenoxy]aniline;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione
CID 170852032
3-[4-[4-(3-Aminophenoxy)phenyl]sulfonylphenoxy]aniline;5-[2-[2-[4-[3-[3-(3-aminophenoxy)phenyl]sulfonylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione
CID 159468246
4-(4-Aminophenoxy)aniline;3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;1,3-dioxo-2-benzofuran-5-carboxylic acid
CID 44151189
5-[2-(1,3-Dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[3-[4-(4-phenoxyphenyl)sulfonylphenoxy]phenyl]isoindole-1,3-dione
CID 102375277
4-[4-[4-(4-Aminophenoxy)phenyl]sulfonylphenoxy]aniline;bis(2-benzofuran-1,3-dione);ethane
CID 159422942

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CC(c1ccc2c(c1)C(=O)OC2=O)(c1ccc2c(c1)C(=O)OC2=O)C(F)(F)F.Nc1cccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4cccc(N)c4)cc3)cc2)c1.
What is the InChIKey of 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?
The InChIKey is NYWHYTOYJUHNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4S.C19H9F3O6.CH4/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;1-18(19(20,21)22,8-2-4-10-12(6-8)16(25)27-14(10)23)9-3-5-11-13(7-9)17(26)28-15(11)24;/h1-16H,25-26H2;2-7H,1H3;1H4.
What are the key properties of 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?
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 has a molecular weight of 838.81 g/mol, XLogP of 9.08, 8 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-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;methane is sourced from PubChem (CID 163825197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).