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

C44H27F6N3O8S — CID 138534689

IUPAC5-[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
SMILESCN1C(=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
InChIInChI=1S/C44H27F6N3O8S/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/h2-23H,51H2,1H3
InChIKeyAARXULCRWYDQIZ-UHFFFAOYSA-N
MW871.77 g/mol
LogP9.12
Rot. Bonds9

About 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-[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 (PubChem CID 138534689) has the molecular formula C44H27F6N3O8S and a molecular weight of 871.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID138534689
Molecular FormulaC44H27F6N3O8S
Molecular Weight871.77 g/mol
Exact Mass871.14
IUPAC Name5-[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
SMILESCN1C(=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
InChIInChI=1S/C44H27F6N3O8S/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/h2-23H,51H2,1H3
InChIKeyAARXULCRWYDQIZ-UHFFFAOYSA-N
XLogP9.12
TPSA153.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.77
LogP ≤ 59.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is 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.
What is the InChIKey of 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?
The InChIKey is AARXULCRWYDQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27F6N3O8S/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/h2-23H,51H2,1H3.
What are the key properties of 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-[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 has a molecular weight of 871.77 g/mol, XLogP of 9.12, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138534689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).