4-[2-[4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N-ethylanilino]ethoxy]-2,3,5,6-tetrafluoro-N-(trifluoromethylsulfonyl)benzenesulfonamide

C40H39F7N4O5S2 — CID 158583514

IUPAC4-[2-[4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N-ethylanilino]ethoxy]-2,3,5,6-tetrafluoro-N-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESCC/N=C1\C=CC(=C(c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CCOc3c(F)c(F)c(S(=O)(=O)NS(=O)(=O)C(F)(F)F)c(F)c3F)cc2)c2ccccc21
InChIInChI=1S/C40H39F7N4O5S2/c1-5-48-32-22-21-31(29-11-9-10-12-30(29)32)33(25-13-17-27(18-14-25)50(6-2)7-3)26-15-19-28(20-16-26)51(8-4)23-24-56-38-34(41)36(43)39(37(44)35(38)42)57(52,53)49-58(54,55)40(45,46)47/h9-22,49H,5-8,23-24H2,1-4H3/b33-31?,48-32+
InChIKeyBUCMRMOLJIRHGG-PTXOWQFMSA-N
MW852.89 g/mol
LogP8.46
Rot. Bonds15

About 4-[2-[4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N-ethylanilino]ethoxy]-2,3,5,6-tetrafluoro-N-(trifluoromethylsulfonyl)benzenesulfonamide

4-[2-[4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N-ethylanilino]ethoxy]-2,3,5,6-tetrafluoro-N-(trifluoromethylsulfonyl)benzenesulfonamide (PubChem CID 158583514) has the molecular formula C40H39F7N4O5S2 and a molecular weight of 852.89 g/mol. Its IUPAC name is 4-[2-[4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N-ethylanilino]ethoxy]-2,3,5,6-tetrafluoro-N-(trifluoromethylsulfonyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N-ethylanilino]ethoxy]-2,3,5,6-tetrafluoro-N-(trifluoromethylsulfonyl)benzenesulfonamide
PubChem CID158583514
Molecular FormulaC40H39F7N4O5S2
Molecular Weight852.89 g/mol
Exact Mass852.23
IUPAC Name4-[2-[4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N-ethylanilino]ethoxy]-2,3,5,6-tetrafluoro-N-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESCC/N=C1\C=CC(=C(c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CCOc3c(F)c(F)c(S(=O)(=O)NS(=O)(=O)C(F)(F)F)c(F)c3F)cc2)c2ccccc21
InChIInChI=1S/C40H39F7N4O5S2/c1-5-48-32-22-21-31(29-11-9-10-12-30(29)32)33(25-13-17-27(18-14-25)50(6-2)7-3)26-15-19-28(20-16-26)51(8-4)23-24-56-38-34(41)36(43)39(37(44)35(38)42)57(52,53)49-58(54,55)40(45,46)47/h9-22,49H,5-8,23-24H2,1-4H3/b33-31?,48-32+
InChIKeyBUCMRMOLJIRHGG-PTXOWQFMSA-N
XLogP8.46
TPSA108.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.89
LogP ≤ 58.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-diethylaniline;hydrochloride
CID 131674675
4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-diethylaniline;propane
CID 145469154
4-[(E)-[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-diethyl-3-methylaniline
CID 58160761
4-[[4-(dimethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-dimethylaniline;hydrochloride
CID 170839353
bis(4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-diethylaniline);3-hydroxynaphthalene-2,7-disulfonic acid
CID 170854156
6-[[4-[[4-(diethylamino)phenyl]-(4-methylphenyl)methylidene]naphthalen-1-ylidene]amino]hexyl 2,2-dimethylbutanoate
CID 161306383
[4-[[4-[[4-[bis[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]amino]naphthalen-1-yl]-[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium
CID 132570805
[(4Z)-4-[[4-[2-aminoethyl(ethyl)amino]phenyl]-[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium
CID 121442993
4-[[4-(4-ethenylphenyl)iminonaphthalen-1-ylidene]-(4-methylphenyl)methyl]-N,N-diethylaniline
CID 159806073
[5-(diethylamino)-2-[(E)-[4-(diethylamino)phenyl]-(4-ethylazaniumylidenenaphthalen-1-ylidene)methyl]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 140729154
[4-[[2-chloro-4-(diethylamino)phenyl]-[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]-[4-(2-methylprop-2-enoyloxy)cyclohexyl]azanium;[4-[[4-(diethylamino)-2-methylphenyl]-[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]-[4-(2-methylprop-2-enoyloxy)cyclohexyl]azanium;bis(1,1,1-trifluoro-N-methylsulfonylmethanesulfonamide)
CID 159594063
N'-(3-chloro-2,4,6-trifluorophenyl)sulfonyl-4-(diethylamino)benzohydrazide
CID 2563050

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N-ethylanilino]ethoxy]-2,3,5,6-tetrafluoro-N-(trifluoromethylsulfonyl)benzenesulfonamide?
The IUPAC name of 4-[2-[4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N-ethylanilino]ethoxy]-2,3,5,6-tetrafluoro-N-(trifluoromethylsulfonyl)benzenesulfonamide (CID 158583514) is 4-[2-[4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N-ethylanilino]ethoxy]-2,3,5,6-tetrafluoro-N-(trifluoromethylsulfonyl)benzenesulfonamide.
What is the SMILES notation for 4-[2-[4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N-ethylanilino]ethoxy]-2,3,5,6-tetrafluoro-N-(trifluoromethylsulfonyl)benzenesulfonamide?
The canonical SMILES for 4-[2-[4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N-ethylanilino]ethoxy]-2,3,5,6-tetrafluoro-N-(trifluoromethylsulfonyl)benzenesulfonamide is CC/N=C1\C=CC(=C(c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CCOc3c(F)c(F)c(S(=O)(=O)NS(=O)(=O)C(F)(F)F)c(F)c3F)cc2)c2ccccc21.
What is the InChIKey of 4-[2-[4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N-ethylanilino]ethoxy]-2,3,5,6-tetrafluoro-N-(trifluoromethylsulfonyl)benzenesulfonamide?
The InChIKey is BUCMRMOLJIRHGG-PTXOWQFMSA-N. The full InChI is InChI=1S/C40H39F7N4O5S2/c1-5-48-32-22-21-31(29-11-9-10-12-30(29)32)33(25-13-17-27(18-14-25)50(6-2)7-3)26-15-19-28(20-16-26)51(8-4)23-24-56-38-34(41)36(43)39(37(44)35(38)42)57(52,53)49-58(54,55)40(45,46)47/h9-22,49H,5-8,23-24H2,1-4H3/b33-31?,48-32+.
What are the key properties of 4-[2-[4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N-ethylanilino]ethoxy]-2,3,5,6-tetrafluoro-N-(trifluoromethylsulfonyl)benzenesulfonamide?
4-[2-[4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N-ethylanilino]ethoxy]-2,3,5,6-tetrafluoro-N-(trifluoromethylsulfonyl)benzenesulfonamide has a molecular weight of 852.89 g/mol, XLogP of 8.46, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N-ethylanilino]ethoxy]-2,3,5,6-tetrafluoro-N-(trifluoromethylsulfonyl)benzenesulfonamide is sourced from PubChem (CID 158583514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).