(4S,5S)-5-ethenyl-1-(4-methylphenyl)sulfonyl-4-(2-phenylsulfanylethyl)imidazolidin-2-one

C20H22N2O3S2 — CID 102332795

IUPAC(4S,5S)-5-ethenyl-1-(4-methylphenyl)sulfonyl-4-(2-phenylsulfanylethyl)imidazolidin-2-one
SMILESC=C[C@H]1[C@H](CCSc2ccccc2)NC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H22N2O3S2/c1-3-19-18(13-14-26-16-7-5-4-6-8-16)21-20(23)22(19)27(24,25)17-11-9-15(2)10-12-17/h3-12,18-19H,1,13-14H2,2H3,(H,21,23)/t18-,19-/m0/s1
InChIKeyNADXLTZYYJXXCL-OALUTQOASA-N
MW402.54 g/mol
LogP3.81
Rot. Bonds7

About (4S,5S)-5-ethenyl-1-(4-methylphenyl)sulfonyl-4-(2-phenylsulfanylethyl)imidazolidin-2-one

(4S,5S)-5-ethenyl-1-(4-methylphenyl)sulfonyl-4-(2-phenylsulfanylethyl)imidazolidin-2-one (PubChem CID 102332795) has the molecular formula C20H22N2O3S2 and a molecular weight of 402.54 g/mol. Its IUPAC name is (4S,5S)-5-ethenyl-1-(4-methylphenyl)sulfonyl-4-(2-phenylsulfanylethyl)imidazolidin-2-one.

Molecular Properties

Compound Name(4S,5S)-5-ethenyl-1-(4-methylphenyl)sulfonyl-4-(2-phenylsulfanylethyl)imidazolidin-2-one
PubChem CID102332795
Molecular FormulaC20H22N2O3S2
Molecular Weight402.54 g/mol
Exact Mass402.11
IUPAC Name(4S,5S)-5-ethenyl-1-(4-methylphenyl)sulfonyl-4-(2-phenylsulfanylethyl)imidazolidin-2-one
SMILESC=C[C@H]1[C@H](CCSc2ccccc2)NC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H22N2O3S2/c1-3-19-18(13-14-26-16-7-5-4-6-8-16)21-20(23)22(19)27(24,25)17-11-9-15(2)10-12-17/h3-12,18-19H,1,13-14H2,2H3,(H,21,23)/t18-,19-/m0/s1
InChIKeyNADXLTZYYJXXCL-OALUTQOASA-N
XLogP3.81
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S,5S)-4-ethenyl-5-ethyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
CID 15177614
5-benzyl-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-one
CID 85109223
(4S,5S)-4-ethenyl-3-(4-methylphenyl)sulfonyl-5-propyl-1,3-oxazolidin-2-one
CID 15177618
(2R,3R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidine
CID 162399175
(5S)-5-ethenyl-1-(4-methylphenyl)sulfonylimidazolidin-2-one
CID 11265602
(2S,5R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine
CID 162399176
(2R,3R)-3-benzyl-2-ethenyl-1-(4-methylphenyl)sulfonylazetidine
CID 134926510
2-ethenyl-1,4-bis-(4-methylphenyl)sulfonyl-2,3-dihydroquinoxaline
CID 10790460
(4R,5S)-5-tert-butyl-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
CID 15177624
(2R,3S)-1-(4-methylphenyl)sulfonyl-2-(phenylsulfanylmethyl)-3-(trifluoromethyl)aziridine
CID 102099212
1-[3,3-bis(benzenesulfonyl)propylsulfanyl]-4-methylbenzene
CID 14066485
5-ethyl-1-(4-methylphenyl)sulfonyl-3,3-diphenylpyrrolidin-2-one
CID 134958502

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-ethenyl-1-(4-methylphenyl)sulfonyl-4-(2-phenylsulfanylethyl)imidazolidin-2-one?
The IUPAC name of (4S,5S)-5-ethenyl-1-(4-methylphenyl)sulfonyl-4-(2-phenylsulfanylethyl)imidazolidin-2-one (CID 102332795) is (4S,5S)-5-ethenyl-1-(4-methylphenyl)sulfonyl-4-(2-phenylsulfanylethyl)imidazolidin-2-one.
What is the SMILES notation for (4S,5S)-5-ethenyl-1-(4-methylphenyl)sulfonyl-4-(2-phenylsulfanylethyl)imidazolidin-2-one?
The canonical SMILES for (4S,5S)-5-ethenyl-1-(4-methylphenyl)sulfonyl-4-(2-phenylsulfanylethyl)imidazolidin-2-one is C=C[C@H]1[C@H](CCSc2ccccc2)NC(=O)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (4S,5S)-5-ethenyl-1-(4-methylphenyl)sulfonyl-4-(2-phenylsulfanylethyl)imidazolidin-2-one?
The InChIKey is NADXLTZYYJXXCL-OALUTQOASA-N. The full InChI is InChI=1S/C20H22N2O3S2/c1-3-19-18(13-14-26-16-7-5-4-6-8-16)21-20(23)22(19)27(24,25)17-11-9-15(2)10-12-17/h3-12,18-19H,1,13-14H2,2H3,(H,21,23)/t18-,19-/m0/s1.
What are the key properties of (4S,5S)-5-ethenyl-1-(4-methylphenyl)sulfonyl-4-(2-phenylsulfanylethyl)imidazolidin-2-one?
(4S,5S)-5-ethenyl-1-(4-methylphenyl)sulfonyl-4-(2-phenylsulfanylethyl)imidazolidin-2-one has a molecular weight of 402.54 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-ethenyl-1-(4-methylphenyl)sulfonyl-4-(2-phenylsulfanylethyl)imidazolidin-2-one is sourced from PubChem (CID 102332795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).