(E,2E)-4-[4-fluoro-3-[1-(3-imino-2-methylpentan-2-yl)sulfonylpropan-2-yl]phenoxy]-2-prop-2-enylidenehex-3-enenitrile

C24H31FN2O3S — CID 166655334

IUPAC(E,2E)-4-[4-fluoro-3-[1-(3-imino-2-methylpentan-2-yl)sulfonylpropan-2-yl]phenoxy]-2-prop-2-enylidenehex-3-enenitrile
SMILES[H]/N=C(\CC)C(C)(C)S(=O)(=O)CC(C)c1cc(O/C(=C/C(C#N)=C\C=C)CC)ccc1F
InChIInChI=1S/C24H31FN2O3S/c1-7-10-18(15-26)13-19(8-2)30-20-11-12-22(25)21(14-20)17(4)16-31(28,29)24(5,6)23(27)9-3/h7,10-14,17,27H,1,8-9,16H2,2-6H3/b18-10+,19-13+,27-23+
InChIKeyNSIOWMJDPQNYFS-JUYOFTCSSA-N
MW446.59 g/mol
LogP5.86
Rot. Bonds11

About (E,2E)-4-[4-fluoro-3-[1-(3-imino-2-methylpentan-2-yl)sulfonylpropan-2-yl]phenoxy]-2-prop-2-enylidenehex-3-enenitrile

(E,2E)-4-[4-fluoro-3-[1-(3-imino-2-methylpentan-2-yl)sulfonylpropan-2-yl]phenoxy]-2-prop-2-enylidenehex-3-enenitrile (PubChem CID 166655334) has the molecular formula C24H31FN2O3S and a molecular weight of 446.59 g/mol. Its IUPAC name is (E,2E)-4-[4-fluoro-3-[1-(3-imino-2-methylpentan-2-yl)sulfonylpropan-2-yl]phenoxy]-2-prop-2-enylidenehex-3-enenitrile.

Molecular Properties

Compound Name(E,2E)-4-[4-fluoro-3-[1-(3-imino-2-methylpentan-2-yl)sulfonylpropan-2-yl]phenoxy]-2-prop-2-enylidenehex-3-enenitrile
PubChem CID166655334
Molecular FormulaC24H31FN2O3S
Molecular Weight446.59 g/mol
Exact Mass446.20
IUPAC Name(E,2E)-4-[4-fluoro-3-[1-(3-imino-2-methylpentan-2-yl)sulfonylpropan-2-yl]phenoxy]-2-prop-2-enylidenehex-3-enenitrile
SMILES[H]/N=C(\CC)C(C)(C)S(=O)(=O)CC(C)c1cc(O/C(=C/C(C#N)=C\C=C)CC)ccc1F
InChIInChI=1S/C24H31FN2O3S/c1-7-10-18(15-26)13-19(8-2)30-20-11-12-22(25)21(14-20)17(4)16-31(28,29)24(5,6)23(27)9-3/h7,10-14,17,27H,1,8-9,16H2,2-6H3/b18-10+,19-13+,27-23+
InChIKeyNSIOWMJDPQNYFS-JUYOFTCSSA-N
XLogP5.86
TPSA91.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.59
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-Fluoro-5-(2-methylpropoxy)phenyl]methylsulfonyl]-2-methylpentan-3-imine
CID 130335767
2-[2-[5-(4-Cyanophenoxy)-2-fluorophenyl]propylsulfonyl]-2-methylpropanimidamide
CID 144606510
2-[2-[5-(3-Ethylphenoxy)-2-fluorophenyl]propylsulfonyl]-2-methylpropanimidamide
CID 144606541
2-[[5-(Cyclopropylmethoxy)-2-(fluoromethyl)phenyl]methylsulfonyl]-2-methylpentan-3-imine
CID 145351112
2-[[5-(Cyclopropylmethoxy)-2-fluorophenyl]methylsulfonyl]-2-methylpentan-3-imine
CID 145351120
2-[2-[5-(Cyclopropylmethoxy)-2-fluorophenyl]propylsulfonyl]-2-methylpentan-3-imine
CID 145351142
2-[1-[5-(Cyclopropylmethoxy)-2-(fluoromethyl)phenyl]ethylsulfonyl]-2-methylpentan-3-imine
CID 166655308
2-[[2-fluoro-5-[(4Z,6Z)-5-fluoronona-4,6,8-trien-4-yl]oxyphenyl]methylsulfonyl]-2-methylhexan-3-imine
CID 166655335
(E,2E)-4-[4-fluoro-3-[(3-imino-2-methylpentan-2-yl)sulfonylmethyl]phenoxy]-2-prop-2-enylidenehept-3-enenitrile
CID 166655477
(E,2E)-4-[4-fluoro-3-[(2S)-1-(3-imino-2-methylpentan-2-yl)sulfonylpropan-2-yl]phenoxy]-2-prop-2-enylidenehept-3-enenitrile
CID 173959230
2-[(2S)-2-[2-fluoro-5-(2-methylpropoxy)phenyl]propyl]sulfonyl-2-methylpentan-3-imine
CID 173959235
2-[[5-[(4Z,6E)-5,7-difluoronona-4,6,8-trien-4-yl]oxy-2-(fluoromethyl)phenyl]methylsulfonyl]-2-methylhexan-3-imine
CID 145351100

Frequently Asked Questions

What is the IUPAC name of (E,2E)-4-[4-fluoro-3-[1-(3-imino-2-methylpentan-2-yl)sulfonylpropan-2-yl]phenoxy]-2-prop-2-enylidenehex-3-enenitrile?
The IUPAC name of (E,2E)-4-[4-fluoro-3-[1-(3-imino-2-methylpentan-2-yl)sulfonylpropan-2-yl]phenoxy]-2-prop-2-enylidenehex-3-enenitrile (CID 166655334) is (E,2E)-4-[4-fluoro-3-[1-(3-imino-2-methylpentan-2-yl)sulfonylpropan-2-yl]phenoxy]-2-prop-2-enylidenehex-3-enenitrile.
What is the SMILES notation for (E,2E)-4-[4-fluoro-3-[1-(3-imino-2-methylpentan-2-yl)sulfonylpropan-2-yl]phenoxy]-2-prop-2-enylidenehex-3-enenitrile?
The canonical SMILES for (E,2E)-4-[4-fluoro-3-[1-(3-imino-2-methylpentan-2-yl)sulfonylpropan-2-yl]phenoxy]-2-prop-2-enylidenehex-3-enenitrile is [H]/N=C(\CC)C(C)(C)S(=O)(=O)CC(C)c1cc(O/C(=C/C(C#N)=C\C=C)CC)ccc1F.
What is the InChIKey of (E,2E)-4-[4-fluoro-3-[1-(3-imino-2-methylpentan-2-yl)sulfonylpropan-2-yl]phenoxy]-2-prop-2-enylidenehex-3-enenitrile?
The InChIKey is NSIOWMJDPQNYFS-JUYOFTCSSA-N. The full InChI is InChI=1S/C24H31FN2O3S/c1-7-10-18(15-26)13-19(8-2)30-20-11-12-22(25)21(14-20)17(4)16-31(28,29)24(5,6)23(27)9-3/h7,10-14,17,27H,1,8-9,16H2,2-6H3/b18-10+,19-13+,27-23+.
What are the key properties of (E,2E)-4-[4-fluoro-3-[1-(3-imino-2-methylpentan-2-yl)sulfonylpropan-2-yl]phenoxy]-2-prop-2-enylidenehex-3-enenitrile?
(E,2E)-4-[4-fluoro-3-[1-(3-imino-2-methylpentan-2-yl)sulfonylpropan-2-yl]phenoxy]-2-prop-2-enylidenehex-3-enenitrile has a molecular weight of 446.59 g/mol, XLogP of 5.86, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2E)-4-[4-fluoro-3-[1-(3-imino-2-methylpentan-2-yl)sulfonylpropan-2-yl]phenoxy]-2-prop-2-enylidenehex-3-enenitrile is sourced from PubChem (CID 166655334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).