1-[(E)-5-[(2R)-2-[3-(2-hydroxy-2-methylpropoxy)phenyl]propyl]sulfonylpent-2-enyl]imidazolidine-2,4-dione

C21H30N2O6S — CID 147856409

IUPAC1-[(E)-5-[(2R)-2-[3-(2-hydroxy-2-methylpropoxy)phenyl]propyl]sulfonylpent-2-enyl]imidazolidine-2,4-dione
SMILESC[C@@H](CS(=O)(=O)CC/C=C/CN1CC(=O)NC1=O)c1cccc(OCC(C)(C)O)c1
InChIInChI=1S/C21H30N2O6S/c1-16(17-8-7-9-18(12-17)29-15-21(2,3)26)14-30(27,28)11-6-4-5-10-23-13-19(24)22-20(23)25/h4-5,7-9,12,16,26H,6,10-11,13-15H2,1-3H3,(H,22,24,25)/b5-4+/t16-/m0/s1
InChIKeyHVVBSRZOUMGCKL-APHBUQMISA-N
MW438.55 g/mol
LogP1.85
Rot. Bonds11

About 1-[(E)-5-[(2R)-2-[3-(2-hydroxy-2-methylpropoxy)phenyl]propyl]sulfonylpent-2-enyl]imidazolidine-2,4-dione

1-[(E)-5-[(2R)-2-[3-(2-hydroxy-2-methylpropoxy)phenyl]propyl]sulfonylpent-2-enyl]imidazolidine-2,4-dione (PubChem CID 147856409) has the molecular formula C21H30N2O6S and a molecular weight of 438.55 g/mol. Its IUPAC name is 1-[(E)-5-[(2R)-2-[3-(2-hydroxy-2-methylpropoxy)phenyl]propyl]sulfonylpent-2-enyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name1-[(E)-5-[(2R)-2-[3-(2-hydroxy-2-methylpropoxy)phenyl]propyl]sulfonylpent-2-enyl]imidazolidine-2,4-dione
PubChem CID147856409
Molecular FormulaC21H30N2O6S
Molecular Weight438.55 g/mol
Exact Mass438.18
IUPAC Name1-[(E)-5-[(2R)-2-[3-(2-hydroxy-2-methylpropoxy)phenyl]propyl]sulfonylpent-2-enyl]imidazolidine-2,4-dione
SMILESC[C@@H](CS(=O)(=O)CC/C=C/CN1CC(=O)NC1=O)c1cccc(OCC(C)(C)O)c1
InChIInChI=1S/C21H30N2O6S/c1-16(17-8-7-9-18(12-17)29-15-21(2,3)26)14-30(27,28)11-6-4-5-10-23-13-19(24)22-20(23)25/h4-5,7-9,12,16,26H,6,10-11,13-15H2,1-3H3,(H,22,24,25)/b5-4+/t16-/m0/s1
InChIKeyHVVBSRZOUMGCKL-APHBUQMISA-N
XLogP1.85
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-5-[(2R)-2-[3-(cyclopropylmethoxy)phenyl]propyl]sulfonylpent-2-enyl]-1,3-diazinane-2,4-dione
CID 149387417
1-[(E)-5-[(2R)-2-[3-(2,2-difluoroethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]imidazolidine-2,4-dione
CID 153172913
1-[(E)-5-[[1-[3-(2,2-dimethylpropoxy)phenyl]cyclopropyl]methylsulfonyl]pent-2-enyl]imidazolidine-2,4-dione
CID 146724482
1-[5-[(2R)-2-[4-fluoro-3-(2-hydroxy-2-methylpropoxy)phenyl]propyl]sulfonylpentyl]imidazolidine-2,4-dione
CID 146793627
1-[(E)-5-[[1-[3-(2,2-dimethylpropoxy)phenyl]cyclopropyl]methylsulfonyl]pent-2-enyl]-1,3-diazinane-2,4-dione
CID 148929930
1-[(E)-5-[[(1R)-1-[3-(2,2-dimethylpropoxy)phenyl]ethyl]amino]sulfanylpent-2-enyl]-1,3-diazinane-2,4-dione
CID 145227565
(E)-4-(2,4-dioxoimidazolidin-1-yl)-N-[(2S)-2-[3-(2-fluoropropoxy)phenyl]-2-hydroxybutyl]but-2-ene-1-sulfonamide
CID 170116440
3-(cyclopropylmethoxy)-N-[(E)-6-(2,4-dioxoimidazolidin-1-yl)hex-4-enyl]benzenesulfonamide
CID 134553638
1-[(E)-7-[[(1R)-1-[3-(2-methylpropoxy)phenyl]ethyl]amino]hept-2-enyl]-1,3-diazinane-2,4-dione
CID 134559070
5-(2,4-dioxoimidazolidin-1-yl)-N-[1-[4-fluoro-3-(2-hydroxy-2-methylpropoxy)phenyl]ethyl]pentane-1-sulfonamide
CID 134541500
1-(2-cyclopropylethoxy)-3-[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]propan-2-yl]benzene
CID 158308850
3-(2,2-dimethylpropoxy)-N-[(1R)-1-[3-(2-hydroxy-2-methylpropoxy)phenyl]ethyl]propane-1-sulfonamide
CID 146352787

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-5-[(2R)-2-[3-(2-hydroxy-2-methylpropoxy)phenyl]propyl]sulfonylpent-2-enyl]imidazolidine-2,4-dione?
The IUPAC name of 1-[(E)-5-[(2R)-2-[3-(2-hydroxy-2-methylpropoxy)phenyl]propyl]sulfonylpent-2-enyl]imidazolidine-2,4-dione (CID 147856409) is 1-[(E)-5-[(2R)-2-[3-(2-hydroxy-2-methylpropoxy)phenyl]propyl]sulfonylpent-2-enyl]imidazolidine-2,4-dione.
What is the SMILES notation for 1-[(E)-5-[(2R)-2-[3-(2-hydroxy-2-methylpropoxy)phenyl]propyl]sulfonylpent-2-enyl]imidazolidine-2,4-dione?
The canonical SMILES for 1-[(E)-5-[(2R)-2-[3-(2-hydroxy-2-methylpropoxy)phenyl]propyl]sulfonylpent-2-enyl]imidazolidine-2,4-dione is C[C@@H](CS(=O)(=O)CC/C=C/CN1CC(=O)NC1=O)c1cccc(OCC(C)(C)O)c1.
What is the InChIKey of 1-[(E)-5-[(2R)-2-[3-(2-hydroxy-2-methylpropoxy)phenyl]propyl]sulfonylpent-2-enyl]imidazolidine-2,4-dione?
The InChIKey is HVVBSRZOUMGCKL-APHBUQMISA-N. The full InChI is InChI=1S/C21H30N2O6S/c1-16(17-8-7-9-18(12-17)29-15-21(2,3)26)14-30(27,28)11-6-4-5-10-23-13-19(24)22-20(23)25/h4-5,7-9,12,16,26H,6,10-11,13-15H2,1-3H3,(H,22,24,25)/b5-4+/t16-/m0/s1.
What are the key properties of 1-[(E)-5-[(2R)-2-[3-(2-hydroxy-2-methylpropoxy)phenyl]propyl]sulfonylpent-2-enyl]imidazolidine-2,4-dione?
1-[(E)-5-[(2R)-2-[3-(2-hydroxy-2-methylpropoxy)phenyl]propyl]sulfonylpent-2-enyl]imidazolidine-2,4-dione has a molecular weight of 438.55 g/mol, XLogP of 1.85, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-5-[(2R)-2-[3-(2-hydroxy-2-methylpropoxy)phenyl]propyl]sulfonylpent-2-enyl]imidazolidine-2,4-dione is sourced from PubChem (CID 147856409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).