[3-(4-fluorophenyl)-4-[methyl-(2-methyl-2-sulfanylpropyl)amino]-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] acetate

C24H28FNO5S2 — CID 73462508

IUPAC[3-(4-fluorophenyl)-4-[methyl-(2-methyl-2-sulfanylpropyl)amino]-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] acetate
SMILESCC(=O)OCC(=C(C(=O)N(C)CC(C)(C)S)c1ccc(F)cc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C24H28FNO5S2/c1-16(27)31-14-21(17-8-12-20(13-9-17)33(5,29)30)22(18-6-10-19(25)11-7-18)23(28)26(4)15-24(2,3)32/h6-13,32H,14-15H2,1-5H3
InChIKeyBCRKPTWOZCJPNG-UHFFFAOYSA-N
MW493.62 g/mol
LogP3.87
Rot. Bonds8

About [3-(4-fluorophenyl)-4-[methyl-(2-methyl-2-sulfanylpropyl)amino]-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] acetate

[3-(4-fluorophenyl)-4-[methyl-(2-methyl-2-sulfanylpropyl)amino]-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] acetate (PubChem CID 73462508) has the molecular formula C24H28FNO5S2 and a molecular weight of 493.62 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-4-[methyl-(2-methyl-2-sulfanylpropyl)amino]-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] acetate.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-4-[methyl-(2-methyl-2-sulfanylpropyl)amino]-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] acetate
PubChem CID73462508
Molecular FormulaC24H28FNO5S2
Molecular Weight493.62 g/mol
Exact Mass493.14
IUPAC Name[3-(4-fluorophenyl)-4-[methyl-(2-methyl-2-sulfanylpropyl)amino]-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] acetate
SMILESCC(=O)OCC(=C(C(=O)N(C)CC(C)(C)S)c1ccc(F)cc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C24H28FNO5S2/c1-16(27)31-14-21(17-8-12-20(13-9-17)33(5,29)30)22(18-6-10-19(25)11-7-18)23(28)26(4)15-24(2,3)32/h6-13,32H,14-15H2,1-5H3
InChIKeyBCRKPTWOZCJPNG-UHFFFAOYSA-N
XLogP3.87
TPSA80.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.62
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[2-(4-fluorophenyl)-4-hydroxy-3-(4-methylsulfonylphenyl)but-2-enyl] acetate
CID 68819930
6-[(Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoyl]oxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate
CID 11542411
4-[4-acetyloxy-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoyl]oxy-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoic acid
CID 68659315
[(E)-4-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)but-2-enyl] (E)-4-acetyloxy-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoate
CID 68659271
[2-(4-methylsulfonylphenyl)-2-oxoethyl] 2-(4-fluorophenoxy)-2-methylpropanoate
CID 9100954
(Z)-4-acetyloxy-3-[4-(chloromethylsulfonyl)phenyl]-2-phenylbut-2-enoic acid
CID 11675901
6-nitrooxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate;octyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate
CID 159788565
4-methoxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoic acid
CID 54318764
5,6-dinitrooxyhexyl 4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate
CID 72804120
[(5R)-5,6-dinitrooxyhexyl] 4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate
CID 91028318
2-(4-fluoroanilino)-1-(4-methylsulfonylphenyl)ethanone
CID 102007898
[(Z)-3-(3,4-difluorophenyl)-4-methoxy-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] 2-propyloctanoate
CID 11678392

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-4-[methyl-(2-methyl-2-sulfanylpropyl)amino]-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] acetate?
The IUPAC name of [3-(4-fluorophenyl)-4-[methyl-(2-methyl-2-sulfanylpropyl)amino]-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] acetate (CID 73462508) is [3-(4-fluorophenyl)-4-[methyl-(2-methyl-2-sulfanylpropyl)amino]-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] acetate.
What is the SMILES notation for [3-(4-fluorophenyl)-4-[methyl-(2-methyl-2-sulfanylpropyl)amino]-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] acetate?
The canonical SMILES for [3-(4-fluorophenyl)-4-[methyl-(2-methyl-2-sulfanylpropyl)amino]-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] acetate is CC(=O)OCC(=C(C(=O)N(C)CC(C)(C)S)c1ccc(F)cc1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of [3-(4-fluorophenyl)-4-[methyl-(2-methyl-2-sulfanylpropyl)amino]-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] acetate?
The InChIKey is BCRKPTWOZCJPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO5S2/c1-16(27)31-14-21(17-8-12-20(13-9-17)33(5,29)30)22(18-6-10-19(25)11-7-18)23(28)26(4)15-24(2,3)32/h6-13,32H,14-15H2,1-5H3.
What are the key properties of [3-(4-fluorophenyl)-4-[methyl-(2-methyl-2-sulfanylpropyl)amino]-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] acetate?
[3-(4-fluorophenyl)-4-[methyl-(2-methyl-2-sulfanylpropyl)amino]-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] acetate has a molecular weight of 493.62 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-4-[methyl-(2-methyl-2-sulfanylpropyl)amino]-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] acetate is sourced from PubChem (CID 73462508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).