2-[[6-(1,1-dicyanoprop-1-en-2-yl)naphthalen-2-yl]-methylamino]ethyl 4,4-difluoro-3,5-dimethyl-5-(trifluoromethyl)heptane-3-sulfonate

C28H32F5N3O3S — CID 178050473

IUPAC2-[[6-(1,1-dicyanoprop-1-en-2-yl)naphthalen-2-yl]-methylamino]ethyl 4,4-difluoro-3,5-dimethyl-5-(trifluoromethyl)heptane-3-sulfonate
SMILESCCC(C)(C(F)(F)F)C(F)(F)C(C)(CC)S(=O)(=O)OCCN(C)c1ccc2cc(C(C)=C(C#N)C#N)ccc2c1
InChIInChI=1S/C28H32F5N3O3S/c1-7-25(4,28(31,32)33)27(29,30)26(5,8-2)40(37,38)39-14-13-36(6)24-12-11-21-15-20(9-10-22(21)16-24)19(3)23(17-34)18-35/h9-12,15-16H,7-8,13-14H2,1-6H3
InChIKeyWGGRNVMVHOFYLS-UHFFFAOYSA-N
MW585.64 g/mol
LogP7.23
Rot. Bonds11

About 2-[[6-(1,1-dicyanoprop-1-en-2-yl)naphthalen-2-yl]-methylamino]ethyl 4,4-difluoro-3,5-dimethyl-5-(trifluoromethyl)heptane-3-sulfonate

2-[[6-(1,1-dicyanoprop-1-en-2-yl)naphthalen-2-yl]-methylamino]ethyl 4,4-difluoro-3,5-dimethyl-5-(trifluoromethyl)heptane-3-sulfonate (PubChem CID 178050473) has the molecular formula C28H32F5N3O3S and a molecular weight of 585.64 g/mol. Its IUPAC name is 2-[[6-(1,1-dicyanoprop-1-en-2-yl)naphthalen-2-yl]-methylamino]ethyl 4,4-difluoro-3,5-dimethyl-5-(trifluoromethyl)heptane-3-sulfonate.

Molecular Properties

Compound Name2-[[6-(1,1-dicyanoprop-1-en-2-yl)naphthalen-2-yl]-methylamino]ethyl 4,4-difluoro-3,5-dimethyl-5-(trifluoromethyl)heptane-3-sulfonate
PubChem CID178050473
Molecular FormulaC28H32F5N3O3S
Molecular Weight585.64 g/mol
Exact Mass585.21
IUPAC Name2-[[6-(1,1-dicyanoprop-1-en-2-yl)naphthalen-2-yl]-methylamino]ethyl 4,4-difluoro-3,5-dimethyl-5-(trifluoromethyl)heptane-3-sulfonate
SMILESCCC(C)(C(F)(F)F)C(F)(F)C(C)(CC)S(=O)(=O)OCCN(C)c1ccc2cc(C(C)=C(C#N)C#N)ccc2c1
InChIInChI=1S/C28H32F5N3O3S/c1-7-25(4,28(31,32)33)27(29,30)26(5,8-2)40(37,38)39-14-13-36(6)24-12-11-21-15-20(9-10-22(21)16-24)19(3)23(17-34)18-35/h9-12,15-16H,7-8,13-14H2,1-6H3
InChIKeyWGGRNVMVHOFYLS-UHFFFAOYSA-N
XLogP7.23
TPSA94.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.64
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-[[6-(1,1-dicyanoprop-1-en-2-yl)naphthalen-2-yl]-methylamino]ethyl 4,4-difluoro-3,5-dimethyl-5-(trifluoromethyl)heptane-3-sulfonate 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

2-[1-[6-[3-fluoropropyl(methyl)amino]naphthalen-2-yl]ethylidene]propanedinitrile
CID 89174747
1-cyano-2-[6-(diethylamino)naphthalen-2-yl]-N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]prop-1-ene-1-sulfonamide
CID 123589665
(E)-1-cyano-2-[6-(dimethylamino)naphthalen-2-yl]prop-1-ene-1-thiolate;hafnium;methoxymethyl(methyl)azanide
CID 153371504
(E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[3-methyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-yl]prop-1-ene-1-sulfonamide
CID 153371603
4-[2-[methyl(naphthalen-2-yl)amino]ethoxy]benzenesulfonamide
CID 34696726
2-(N-methylanilino)ethyl naphthalene-2-carboxylate
CID 70658913
N-cyano-N-propylnaphthalene-2-carboxamide
CID 135042009
4-[methyl(propyl)amino]-2-(trifluoromethyl)benzonitrile
CID 43271422
1-[6-(dimethylamino)naphthalen-2-yl]ethanone
CID 15333970
2-methyl-4-[methyl(2-methylsulfonylethyl)amino]benzonitrile
CID 81282010
N-hydroxy-4-[methyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]benzamide
CID 162770755
1-[6-(dimethylamino)naphthalen-2-yl]-2-hydroxyethanone
CID 177451598

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(1,1-dicyanoprop-1-en-2-yl)naphthalen-2-yl]-methylamino]ethyl 4,4-difluoro-3,5-dimethyl-5-(trifluoromethyl)heptane-3-sulfonate?
The IUPAC name of 2-[[6-(1,1-dicyanoprop-1-en-2-yl)naphthalen-2-yl]-methylamino]ethyl 4,4-difluoro-3,5-dimethyl-5-(trifluoromethyl)heptane-3-sulfonate (CID 178050473) is 2-[[6-(1,1-dicyanoprop-1-en-2-yl)naphthalen-2-yl]-methylamino]ethyl 4,4-difluoro-3,5-dimethyl-5-(trifluoromethyl)heptane-3-sulfonate.
What is the SMILES notation for 2-[[6-(1,1-dicyanoprop-1-en-2-yl)naphthalen-2-yl]-methylamino]ethyl 4,4-difluoro-3,5-dimethyl-5-(trifluoromethyl)heptane-3-sulfonate?
The canonical SMILES for 2-[[6-(1,1-dicyanoprop-1-en-2-yl)naphthalen-2-yl]-methylamino]ethyl 4,4-difluoro-3,5-dimethyl-5-(trifluoromethyl)heptane-3-sulfonate is CCC(C)(C(F)(F)F)C(F)(F)C(C)(CC)S(=O)(=O)OCCN(C)c1ccc2cc(C(C)=C(C#N)C#N)ccc2c1.
What is the InChIKey of 2-[[6-(1,1-dicyanoprop-1-en-2-yl)naphthalen-2-yl]-methylamino]ethyl 4,4-difluoro-3,5-dimethyl-5-(trifluoromethyl)heptane-3-sulfonate?
The InChIKey is WGGRNVMVHOFYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F5N3O3S/c1-7-25(4,28(31,32)33)27(29,30)26(5,8-2)40(37,38)39-14-13-36(6)24-12-11-21-15-20(9-10-22(21)16-24)19(3)23(17-34)18-35/h9-12,15-16H,7-8,13-14H2,1-6H3.
What are the key properties of 2-[[6-(1,1-dicyanoprop-1-en-2-yl)naphthalen-2-yl]-methylamino]ethyl 4,4-difluoro-3,5-dimethyl-5-(trifluoromethyl)heptane-3-sulfonate?
2-[[6-(1,1-dicyanoprop-1-en-2-yl)naphthalen-2-yl]-methylamino]ethyl 4,4-difluoro-3,5-dimethyl-5-(trifluoromethyl)heptane-3-sulfonate has a molecular weight of 585.64 g/mol, XLogP of 7.23, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(1,1-dicyanoprop-1-en-2-yl)naphthalen-2-yl]-methylamino]ethyl 4,4-difluoro-3,5-dimethyl-5-(trifluoromethyl)heptane-3-sulfonate is sourced from PubChem (CID 178050473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).