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

C87H56F9N5O18S2 — CID 159468246

IUPAC3-[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
SMILESCC(c1ccc2c(c1)C(=O)OC2=O)(c1ccc2c(c1)C(=O)OC2=O)C(F)(F)F.CN1C(=O)c2ccc(C(c3ccc4c(c3)C(=O)N(c3ccc(Oc5cccc(S(=O)(=O)c6cccc(Oc7cccc(N)c7)c6)c5)cc3)C4=O)(C(F)(F)F)C(F)(F)F)cc2C1=O.Nc1cccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4cccc(N)c4)cc3)cc2)c1
InChIInChI=1S/C44H27F6N3O8S.C24H20N2O4S.C19H9F3O6/c1-52-38(54)34-17-11-24(19-36(34)39(52)55)42(43(45,46)47,44(48,49)50)25-12-18-35-37(20-25)41(57)53(40(35)56)27-13-15-28(16-14-27)60-30-7-3-9-32(22-30)62(58,59)33-10-4-8-31(23-33)61-29-6-2-5-26(51)21-29;25-17-3-1-5-21(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/h2-23H,51H2,1H3;1-16H,25-26H2;2-7H,1H3
InChIKeyLVLSDOPNHIQCJL-UHFFFAOYSA-N
MW1694.54 g/mol
LogP17.57
Rot. Bonds17

About 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

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 (PubChem CID 159468246) has the molecular formula C87H56F9N5O18S2 and a molecular weight of 1694.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID159468246
Molecular FormulaC87H56F9N5O18S2
Molecular Weight1694.54 g/mol
Exact Mass1693.29
IUPAC Name3-[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
SMILESCC(c1ccc2c(c1)C(=O)OC2=O)(c1ccc2c(c1)C(=O)OC2=O)C(F)(F)F.CN1C(=O)c2ccc(C(c3ccc4c(c3)C(=O)N(c3ccc(Oc5cccc(S(=O)(=O)c6cccc(Oc7cccc(N)c7)c6)c5)cc3)C4=O)(C(F)(F)F)C(F)(F)F)cc2C1=O.Nc1cccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4cccc(N)c4)cc3)cc2)c1
InChIInChI=1S/C44H27F6N3O8S.C24H20N2O4S.C19H9F3O6/c1-52-38(54)34-17-11-24(19-36(34)39(52)55)42(43(45,46)47,44(48,49)50)25-12-18-35-37(20-25)41(57)53(40(35)56)27-13-15-28(16-14-27)60-30-7-3-9-32(22-30)62(58,59)33-10-4-8-31(23-33)61-29-6-2-5-26(51)21-29;25-17-3-1-5-21(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/h2-23H,51H2,1H3;1-16H,25-26H2;2-7H,1H3
InChIKeyLVLSDOPNHIQCJL-UHFFFAOYSA-N
XLogP17.57
TPSA344.76 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds17
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001694.54
LogP ≤ 517.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[3-[4-[4-[4-[4-[3-[1,3,5,7-Tetraoxo-2-[3-(trifluoromethyl)phenyl]pyrrolo[3,4-f]isoindol-6-yl]phenoxy]phenyl]sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl]-2-[3-(trifluoromethyl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 45489458
5-[1,1,1,3,3,3-Hexafluoro-2-[2-[3-[4-[4-(3-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione
CID 54150845
N-[4-[4-[4-[4-[[2-[4-(2,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carbonyl]amino]phenoxy]phenyl]sulfonylphenoxy]phenyl]-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 89901062
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
CID 138534689
CID 157239428
CID 157239428
2-[4-[4-(2,5-Dioxopyrrolidin-1-yl)phenoxy]phenyl]-5-[2-[2-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione;2-[(2,5-dioxopyrrol-1-yl)methyl]-5-[2-[2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione;2-[4-(2,5-dioxopyrrol-1-yl)phenyl]-5-[2-[2-[4-(2,5-dioxopyrrol-1-yl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione;2-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]sulfonylphenyl]-5-[2-[2-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]sulfonylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione;methane
CID 160551653
4-(4-Aminophenoxy)aniline;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione
CID 160617342
2-[(2,5-Dioxopyrrol-1-yl)methyl]-5-[2-[2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione;2-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]-5-[2-[2-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione;2-[4-(2,5-dioxopyrrol-1-yl)phenyl]-5-[2-[2-[4-(2,5-dioxopyrrol-1-yl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione;2-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]sulfonylphenyl]-5-[2-[2-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]sulfonylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione;methane
CID 162238394
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
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
6-Methyl-2-[3-[4-[4-(3-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 58870571
2-Methyl-5-[4-[2-[4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]phenyl]isoindole-1,3-dione
CID 59629978

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(c1ccc2c(c1)C(=O)OC2=O)(c1ccc2c(c1)C(=O)OC2=O)C(F)(F)F.CN1C(=O)c2ccc(C(c3ccc4c(c3)C(=O)N(c3ccc(Oc5cccc(S(=O)(=O)c6cccc(Oc7cccc(N)c7)c6)c5)cc3)C4=O)(C(F)(F)F)C(F)(F)F)cc2C1=O.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-[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?
The InChIKey is LVLSDOPNHIQCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27F6N3O8S.C24H20N2O4S.C19H9F3O6/c1-52-38(54)34-17-11-24(19-36(34)39(52)55)42(43(45,46)47,44(48,49)50)25-12-18-35-37(20-25)41(57)53(40(35)56)27-13-15-28(16-14-27)60-30-7-3-9-32(22-30)62(58,59)33-10-4-8-31(23-33)61-29-6-2-5-26(51)21-29;25-17-3-1-5-21(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/h2-23H,51H2,1H3;1-16H,25-26H2;2-7H,1H3.
What are the key properties of 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?
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 has a molecular weight of 1694.54 g/mol, XLogP of 17.57, 17 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159468246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).