(E)-4-(2,4-dioxoimidazolidin-1-yl)-N-[(2S)-2-[3-(2-fluoropropoxy)phenyl]-2-hydroxybutyl]but-2-ene-1-sulfonamide

C20H28FN3O6S — CID 170116440

IUPAC(E)-4-(2,4-dioxoimidazolidin-1-yl)-N-[(2S)-2-[3-(2-fluoropropoxy)phenyl]-2-hydroxybutyl]but-2-ene-1-sulfonamide
SMILESCC[C@@](O)(CNS(=O)(=O)C/C=C/CN1CC(=O)NC1=O)c1cccc(OCC(C)F)c1
InChIInChI=1S/C20H28FN3O6S/c1-3-20(27,16-7-6-8-17(11-16)30-13-15(2)21)14-22-31(28,29)10-5-4-9-24-12-18(25)23-19(24)26/h4-8,11,15,22,27H,3,9-10,12-14H2,1-2H3,(H,23,25,26)/b5-4+/t15?,20-/m1/s1
InChIKeyCLEKUOJERLTCGN-XLXCGJAQSA-N
MW457.52 g/mol
LogP1.05
Rot. Bonds12

About (E)-4-(2,4-dioxoimidazolidin-1-yl)-N-[(2S)-2-[3-(2-fluoropropoxy)phenyl]-2-hydroxybutyl]but-2-ene-1-sulfonamide

(E)-4-(2,4-dioxoimidazolidin-1-yl)-N-[(2S)-2-[3-(2-fluoropropoxy)phenyl]-2-hydroxybutyl]but-2-ene-1-sulfonamide (PubChem CID 170116440) has the molecular formula C20H28FN3O6S and a molecular weight of 457.52 g/mol. Its IUPAC name is (E)-4-(2,4-dioxoimidazolidin-1-yl)-N-[(2S)-2-[3-(2-fluoropropoxy)phenyl]-2-hydroxybutyl]but-2-ene-1-sulfonamide.

Molecular Properties

Compound Name(E)-4-(2,4-dioxoimidazolidin-1-yl)-N-[(2S)-2-[3-(2-fluoropropoxy)phenyl]-2-hydroxybutyl]but-2-ene-1-sulfonamide
PubChem CID170116440
Molecular FormulaC20H28FN3O6S
Molecular Weight457.52 g/mol
Exact Mass457.17
IUPAC Name(E)-4-(2,4-dioxoimidazolidin-1-yl)-N-[(2S)-2-[3-(2-fluoropropoxy)phenyl]-2-hydroxybutyl]but-2-ene-1-sulfonamide
SMILESCC[C@@](O)(CNS(=O)(=O)C/C=C/CN1CC(=O)NC1=O)c1cccc(OCC(C)F)c1
InChIInChI=1S/C20H28FN3O6S/c1-3-20(27,16-7-6-8-17(11-16)30-13-15(2)21)14-22-31(28,29)10-5-4-9-24-12-18(25)23-19(24)26/h4-8,11,15,22,27H,3,9-10,12-14H2,1-2H3,(H,23,25,26)/b5-4+/t15?,20-/m1/s1
InChIKeyCLEKUOJERLTCGN-XLXCGJAQSA-N
XLogP1.05
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 51.05
H-Bond Donors ≤ 53
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

(E)-N-[(2S)-2-[3-(2,2-difluoroethoxy)phenyl]-2-hydroxybutyl]-5-methylhex-2-ene-1-sulfonamide
CID 146352986
N-[(2S)-2-[3-(2,2-difluoroethoxy)phenyl]-2-hydroxybutyl]-5-methylhexane-1-sulfonamide
CID 146352984
1-[(E)-5-[(2R)-2-[3-(2-hydroxy-2-methylpropoxy)phenyl]propyl]sulfonylpent-2-enyl]imidazolidine-2,4-dione
CID 147856409
3-(cyclopropylmethoxy)-N-[(E)-6-(2,4-dioxoimidazolidin-1-yl)hex-4-enyl]benzenesulfonamide
CID 134553638
1-[(E)-6-[[3-(2-fluoropropoxy)phenyl]sulfanylamino]-6-methylhept-1-enyl]imidazolidine-2,4-dione
CID 162532103
3-(2,2-difluoroethoxy)-N-[6-(2,4-dioxoimidazolidin-1-yl)hexyl]benzenesulfonamide
CID 146230379
1-[(E)-5-[[1-[3-(2,2-dimethylpropoxy)phenyl]cyclopropyl]methylsulfonyl]pent-2-enyl]imidazolidine-2,4-dione
CID 146724482
3-(2-fluoropropoxy)phenol
CID 84653742
3-(2,2-difluoroethoxy)-N-[(E)-7-(2,4-dioxoimidazolidin-1-yl)-2-methylhept-6-en-2-yl]benzenesulfonamide
CID 135198047
1-[(E)-7-[[(1R)-1-[3-(2-methylpropoxy)phenyl]ethyl]amino]hept-2-enyl]-1,3-diazinane-2,4-dione
CID 134559070
1-[(E)-5-[(2R)-2-[3-(2,2-difluoroethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]imidazolidine-2,4-dione
CID 153172913
3-(2,2-difluoroethoxy)-N-[[6-[(2,4-dioxoimidazolidin-1-yl)methyl]-3-pyridinyl]methyl]benzenesulfonamide
CID 146230403

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2,4-dioxoimidazolidin-1-yl)-N-[(2S)-2-[3-(2-fluoropropoxy)phenyl]-2-hydroxybutyl]but-2-ene-1-sulfonamide?
The IUPAC name of (E)-4-(2,4-dioxoimidazolidin-1-yl)-N-[(2S)-2-[3-(2-fluoropropoxy)phenyl]-2-hydroxybutyl]but-2-ene-1-sulfonamide (CID 170116440) is (E)-4-(2,4-dioxoimidazolidin-1-yl)-N-[(2S)-2-[3-(2-fluoropropoxy)phenyl]-2-hydroxybutyl]but-2-ene-1-sulfonamide.
What is the SMILES notation for (E)-4-(2,4-dioxoimidazolidin-1-yl)-N-[(2S)-2-[3-(2-fluoropropoxy)phenyl]-2-hydroxybutyl]but-2-ene-1-sulfonamide?
The canonical SMILES for (E)-4-(2,4-dioxoimidazolidin-1-yl)-N-[(2S)-2-[3-(2-fluoropropoxy)phenyl]-2-hydroxybutyl]but-2-ene-1-sulfonamide is CC[C@@](O)(CNS(=O)(=O)C/C=C/CN1CC(=O)NC1=O)c1cccc(OCC(C)F)c1.
What is the InChIKey of (E)-4-(2,4-dioxoimidazolidin-1-yl)-N-[(2S)-2-[3-(2-fluoropropoxy)phenyl]-2-hydroxybutyl]but-2-ene-1-sulfonamide?
The InChIKey is CLEKUOJERLTCGN-XLXCGJAQSA-N. The full InChI is InChI=1S/C20H28FN3O6S/c1-3-20(27,16-7-6-8-17(11-16)30-13-15(2)21)14-22-31(28,29)10-5-4-9-24-12-18(25)23-19(24)26/h4-8,11,15,22,27H,3,9-10,12-14H2,1-2H3,(H,23,25,26)/b5-4+/t15?,20-/m1/s1.
What are the key properties of (E)-4-(2,4-dioxoimidazolidin-1-yl)-N-[(2S)-2-[3-(2-fluoropropoxy)phenyl]-2-hydroxybutyl]but-2-ene-1-sulfonamide?
(E)-4-(2,4-dioxoimidazolidin-1-yl)-N-[(2S)-2-[3-(2-fluoropropoxy)phenyl]-2-hydroxybutyl]but-2-ene-1-sulfonamide has a molecular weight of 457.52 g/mol, XLogP of 1.05, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,4-dioxoimidazolidin-1-yl)-N-[(2S)-2-[3-(2-fluoropropoxy)phenyl]-2-hydroxybutyl]but-2-ene-1-sulfonamide is sourced from PubChem (CID 170116440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).