(E)-2-[4-(difluoromethyl)-1-(4-methylsulfonylphenyl)imidazol-2-yl]-N-methylbut-2-en-1-imine

C16H17F2N3O2S — CID 142848575

IUPAC(E)-2-[4-(difluoromethyl)-1-(4-methylsulfonylphenyl)imidazol-2-yl]-N-methylbut-2-en-1-imine
SMILESC/C=C(\C=N\C)c1nc(C(F)F)cn1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H17F2N3O2S/c1-4-11(9-19-2)16-20-14(15(17)18)10-21(16)12-5-7-13(8-6-12)24(3,22)23/h4-10,15H,1-3H3/b11-4+,19-9+
InChIKeyLWDFJVGOBNLTLX-ZYQUUSSMSA-N
MW353.39 g/mol
LogP3.32
Rot. Bonds5

About (E)-2-[4-(difluoromethyl)-1-(4-methylsulfonylphenyl)imidazol-2-yl]-N-methylbut-2-en-1-imine

(E)-2-[4-(difluoromethyl)-1-(4-methylsulfonylphenyl)imidazol-2-yl]-N-methylbut-2-en-1-imine (PubChem CID 142848575) has the molecular formula C16H17F2N3O2S and a molecular weight of 353.39 g/mol. Its IUPAC name is (E)-2-[4-(difluoromethyl)-1-(4-methylsulfonylphenyl)imidazol-2-yl]-N-methylbut-2-en-1-imine.

Molecular Properties

Compound Name(E)-2-[4-(difluoromethyl)-1-(4-methylsulfonylphenyl)imidazol-2-yl]-N-methylbut-2-en-1-imine
PubChem CID142848575
Molecular FormulaC16H17F2N3O2S
Molecular Weight353.39 g/mol
Exact Mass353.10
IUPAC Name(E)-2-[4-(difluoromethyl)-1-(4-methylsulfonylphenyl)imidazol-2-yl]-N-methylbut-2-en-1-imine
SMILESC/C=C(\C=N\C)c1nc(C(F)F)cn1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H17F2N3O2S/c1-4-11(9-19-2)16-20-14(15(17)18)10-21(16)12-5-7-13(8-6-12)24(3,22)23/h4-10,15H,1-3H3/b11-4+,19-9+
InChIKeyLWDFJVGOBNLTLX-ZYQUUSSMSA-N
XLogP3.32
TPSA64.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-[4-(difluoromethyl)-1-(4-methylsulfonylphenyl)imidazol-2-yl]-N-methylbut-2-en-1-imine
CID 143009189
(Z)-4-[4-(difluoromethyl)-1-(4-methylsulfonylphenyl)imidazol-2-yl]-N-methylbut-2-en-1-imine;fluoromethane
CID 143009188
4-fluoro-1-(4-methylsulfonylphenyl)-2-[(2E,4E,6Z)-octa-2,4,6-trien-4-yl]imidazole
CID 142958897
acetylene;2-[(2E,4E)-5,6-difluorohexa-2,4-dien-3-yl]-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole
CID 142959138
2-[(E)-but-2-en-2-yl]-4-methyl-1-(4-methylsulfonylphenyl)imidazole;(3E)-3-chloropenta-1,3-diene
CID 142972573
N,4-dimethyl-1-(4-methylsulfonylphenyl)imidazol-2-amine
CID 106558108
ethane;1-(4-methylsulfonylphenyl)-3-propan-2-yloxy-5-prop-1-en-2-yl-1,2,4-triazole;prop-1-ene
CID 142901387
ethane;(3Z,5Z)-3-methylhepta-1,3,5-triene;2-methyl-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole
CID 142981956
1-(4-chlorophenyl)-4-methoxy-2-(4-methylsulfonylphenyl)imidazole
CID 22998023
ethane;(3Z)-2-methylhexa-1,3,5-triene;2-methyl-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)imidazole
CID 143119815
acetylene;difluoromethane;4-(fluoromethyl)-2-[(3Z,5Z)-hepta-3,5-dien-2-yl]-1-(4-methylsulfonylphenyl)imidazole
CID 142959221
4-[4-(1,2-difluoropropan-2-yl)-2-[C-(2-methylprop-1-enyl)-N-[(Z)-prop-1-enyl]carbonimidoyl]imidazol-1-yl]benzenesulfonamide
CID 142969298

Frequently Asked Questions

What is the IUPAC name of (E)-2-[4-(difluoromethyl)-1-(4-methylsulfonylphenyl)imidazol-2-yl]-N-methylbut-2-en-1-imine?
The IUPAC name of (E)-2-[4-(difluoromethyl)-1-(4-methylsulfonylphenyl)imidazol-2-yl]-N-methylbut-2-en-1-imine (CID 142848575) is (E)-2-[4-(difluoromethyl)-1-(4-methylsulfonylphenyl)imidazol-2-yl]-N-methylbut-2-en-1-imine.
What is the SMILES notation for (E)-2-[4-(difluoromethyl)-1-(4-methylsulfonylphenyl)imidazol-2-yl]-N-methylbut-2-en-1-imine?
The canonical SMILES for (E)-2-[4-(difluoromethyl)-1-(4-methylsulfonylphenyl)imidazol-2-yl]-N-methylbut-2-en-1-imine is C/C=C(\C=N\C)c1nc(C(F)F)cn1-c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (E)-2-[4-(difluoromethyl)-1-(4-methylsulfonylphenyl)imidazol-2-yl]-N-methylbut-2-en-1-imine?
The InChIKey is LWDFJVGOBNLTLX-ZYQUUSSMSA-N. The full InChI is InChI=1S/C16H17F2N3O2S/c1-4-11(9-19-2)16-20-14(15(17)18)10-21(16)12-5-7-13(8-6-12)24(3,22)23/h4-10,15H,1-3H3/b11-4+,19-9+.
What are the key properties of (E)-2-[4-(difluoromethyl)-1-(4-methylsulfonylphenyl)imidazol-2-yl]-N-methylbut-2-en-1-imine?
(E)-2-[4-(difluoromethyl)-1-(4-methylsulfonylphenyl)imidazol-2-yl]-N-methylbut-2-en-1-imine has a molecular weight of 353.39 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[4-(difluoromethyl)-1-(4-methylsulfonylphenyl)imidazol-2-yl]-N-methylbut-2-en-1-imine is sourced from PubChem (CID 142848575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).