[3-[[2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonyl 3-(3-oxobutylsulfanyl)propanoate

C45H41F6N3O10S4 — CID 139469773

IUPAC[3-[[2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonyl 3-(3-oxobutylsulfanyl)propanoate
SMILESCC(=O)CCSCCC(=O)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)c1ccccc1-c1c2cc/c(=N\c3c(C)cccc3C)cc-2oc2cc(Nc3c(C)cccc3C)ccc12
InChIInChI=1S/C45H41F6N3O10S4/c1-26-10-8-11-27(2)41(26)52-31-16-18-33-36(24-31)63-37-25-32(53-42-28(3)12-9-13-29(42)4)17-19-34(37)40(33)35-14-6-7-15-38(35)66(57,58)54-67(59,60)44(48,49)43(46,47)45(50,51)68(61,62)64-39(56)21-23-65-22-20-30(5)55/h6-19,24-25,52,54H,20-23H2,1-5H3/b53-32+
InChIKeyPBENYYVHUONYOF-SAPJFSEZSA-N
MW1026.09 g/mol
LogP9.82
Rot. Bonds18

About [3-[[2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonyl 3-(3-oxobutylsulfanyl)propanoate

[3-[[2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonyl 3-(3-oxobutylsulfanyl)propanoate (PubChem CID 139469773) has the molecular formula C45H41F6N3O10S4 and a molecular weight of 1026.09 g/mol. Its IUPAC name is [3-[[2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonyl 3-(3-oxobutylsulfanyl)propanoate.

Molecular Properties

Compound Name[3-[[2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonyl 3-(3-oxobutylsulfanyl)propanoate
PubChem CID139469773
Molecular FormulaC45H41F6N3O10S4
Molecular Weight1026.09 g/mol
Exact Mass1025.16
IUPAC Name[3-[[2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonyl 3-(3-oxobutylsulfanyl)propanoate
SMILESCC(=O)CCSCCC(=O)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)c1ccccc1-c1c2cc/c(=N\c3c(C)cccc3C)cc-2oc2cc(Nc3c(C)cccc3C)ccc12
InChIInChI=1S/C45H41F6N3O10S4/c1-26-10-8-11-27(2)41(26)52-31-16-18-33-36(24-31)63-37-25-32(53-42-28(3)12-9-13-29(42)4)17-19-34(37)40(33)35-14-6-7-15-38(35)66(57,58)54-67(59,60)44(48,49)43(46,47)45(50,51)68(61,62)64-39(56)21-23-65-22-20-30(5)55/h6-19,24-25,52,54H,20-23H2,1-5H3/b53-32+
InChIKeyPBENYYVHUONYOF-SAPJFSEZSA-N
XLogP9.82
TPSA195.35 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001026.09
LogP ≤ 59.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonyl 3-(3-oxobutylsulfanyl)propanoate?
The IUPAC name of [3-[[2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonyl 3-(3-oxobutylsulfanyl)propanoate (CID 139469773) is [3-[[2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonyl 3-(3-oxobutylsulfanyl)propanoate.
What is the SMILES notation for [3-[[2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonyl 3-(3-oxobutylsulfanyl)propanoate?
The canonical SMILES for [3-[[2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonyl 3-(3-oxobutylsulfanyl)propanoate is CC(=O)CCSCCC(=O)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)c1ccccc1-c1c2cc/c(=N\c3c(C)cccc3C)cc-2oc2cc(Nc3c(C)cccc3C)ccc12.
What is the InChIKey of [3-[[2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonyl 3-(3-oxobutylsulfanyl)propanoate?
The InChIKey is PBENYYVHUONYOF-SAPJFSEZSA-N. The full InChI is InChI=1S/C45H41F6N3O10S4/c1-26-10-8-11-27(2)41(26)52-31-16-18-33-36(24-31)63-37-25-32(53-42-28(3)12-9-13-29(42)4)17-19-34(37)40(33)35-14-6-7-15-38(35)66(57,58)54-67(59,60)44(48,49)43(46,47)45(50,51)68(61,62)64-39(56)21-23-65-22-20-30(5)55/h6-19,24-25,52,54H,20-23H2,1-5H3/b53-32+.
What are the key properties of [3-[[2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonyl 3-(3-oxobutylsulfanyl)propanoate?
[3-[[2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonyl 3-(3-oxobutylsulfanyl)propanoate has a molecular weight of 1026.09 g/mol, XLogP of 9.82, 18 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonyl 3-(3-oxobutylsulfanyl)propanoate is sourced from PubChem (CID 139469773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).