(Z)-2-(2,2-dimethylpropylideneamino)-2-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)ethenol;ethane

C24H34FNO3S — CID 142970880

IUPAC(Z)-2-(2,2-dimethylpropylideneamino)-2-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)ethenol;ethane
SMILESCC.CC.CC(C)(C)/C=N/C(=C(\O)c1ccc(S(C)(=O)=O)cc1)c1ccc(F)cc1
InChIInChI=1S/C20H22FNO3S.2C2H6/c1-20(2,3)13-22-18(14-5-9-16(21)10-6-14)19(23)15-7-11-17(12-8-15)26(4,24)25;2*1-2/h5-13,23H,1-4H3;2*1-2H3/b19-18-,22-13+;;
InChIKeyXEBNFMQBQLPVFX-JGFRWTRGSA-N
MW435.61 g/mol
LogP6.78
Rot. Bonds4

About (Z)-2-(2,2-dimethylpropylideneamino)-2-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)ethenol;ethane

(Z)-2-(2,2-dimethylpropylideneamino)-2-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)ethenol;ethane (PubChem CID 142970880) has the molecular formula C24H34FNO3S and a molecular weight of 435.61 g/mol. Its IUPAC name is (Z)-2-(2,2-dimethylpropylideneamino)-2-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)ethenol;ethane.

Molecular Properties

Compound Name(Z)-2-(2,2-dimethylpropylideneamino)-2-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)ethenol;ethane
PubChem CID142970880
Molecular FormulaC24H34FNO3S
Molecular Weight435.61 g/mol
Exact Mass435.22
IUPAC Name(Z)-2-(2,2-dimethylpropylideneamino)-2-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)ethenol;ethane
SMILESCC.CC.CC(C)(C)/C=N/C(=C(\O)c1ccc(S(C)(=O)=O)cc1)c1ccc(F)cc1
InChIInChI=1S/C20H22FNO3S.2C2H6/c1-20(2,3)13-22-18(14-5-9-16(21)10-6-14)19(23)15-7-11-17(12-8-15)26(4,24)25;2*1-2/h5-13,23H,1-4H3;2*1-2H3/b19-18-,22-13+;;
InChIKeyXEBNFMQBQLPVFX-JGFRWTRGSA-N
XLogP6.78
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.61
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-(4-fluorophenyl)-2-(methylamino)-1-(4-methylsulfonylphenyl)ethenol
CID 142174465
2-(4-fluoroanilino)-1-(4-methylsulfonylphenyl)ethanone
CID 102007898
1-fluoro-4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)cyclopenta-1,4-dien-1-yl]benzene
CID 23370408
2-[(4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoic acid
CID 54140882
1-(4-methylsulfonylphenyl)ethenyl trifluoromethanesulfonate
CID 162411555
1-(1,1-difluoroethyl)-4-methylsulfonylbenzene
CID 116841572
2-(4-fluorophenyl)sulfanyl-1-(4-methylsulfonylphenyl)ethanone
CID 51072855
1-(4-fluorophenyl)-2-(4-methylsulfonylphenoxy)propan-1-one
CID 51174584
4-methylsulfonylbenzoic acid;1H-pyrrole
CID 175552248
1-tert-butyl-4-methylsulfonylbenzene;ethane
CID 144874881
2-(3-fluoroanilino)-1-(4-methylsulfonylphenyl)ethanone
CID 102007903
[2-(4-methylsulfonylphenyl)-2-oxoethyl] 2-(4-fluorophenoxy)-2-methylpropanoate
CID 9100954

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(2,2-dimethylpropylideneamino)-2-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)ethenol;ethane?
The IUPAC name of (Z)-2-(2,2-dimethylpropylideneamino)-2-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)ethenol;ethane (CID 142970880) is (Z)-2-(2,2-dimethylpropylideneamino)-2-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)ethenol;ethane.
What is the SMILES notation for (Z)-2-(2,2-dimethylpropylideneamino)-2-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)ethenol;ethane?
The canonical SMILES for (Z)-2-(2,2-dimethylpropylideneamino)-2-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)ethenol;ethane is CC.CC.CC(C)(C)/C=N/C(=C(\O)c1ccc(S(C)(=O)=O)cc1)c1ccc(F)cc1.
What is the InChIKey of (Z)-2-(2,2-dimethylpropylideneamino)-2-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)ethenol;ethane?
The InChIKey is XEBNFMQBQLPVFX-JGFRWTRGSA-N. The full InChI is InChI=1S/C20H22FNO3S.2C2H6/c1-20(2,3)13-22-18(14-5-9-16(21)10-6-14)19(23)15-7-11-17(12-8-15)26(4,24)25;2*1-2/h5-13,23H,1-4H3;2*1-2H3/b19-18-,22-13+;;.
What are the key properties of (Z)-2-(2,2-dimethylpropylideneamino)-2-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)ethenol;ethane?
(Z)-2-(2,2-dimethylpropylideneamino)-2-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)ethenol;ethane has a molecular weight of 435.61 g/mol, XLogP of 6.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(2,2-dimethylpropylideneamino)-2-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)ethenol;ethane is sourced from PubChem (CID 142970880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).