(5S)-1,5-dimethyl-3-[3-(4-methylsulfonylphenyl)prop-2-enoyl]-4-phenylimidazolidin-2-one

C21H22N2O4S — CID 86617987

IUPAC(5S)-1,5-dimethyl-3-[3-(4-methylsulfonylphenyl)prop-2-enoyl]-4-phenylimidazolidin-2-one
SMILESC[C@H]1C(c2ccccc2)N(C(=O)C=Cc2ccc(S(C)(=O)=O)cc2)C(=O)N1C
InChIInChI=1S/C21H22N2O4S/c1-15-20(17-7-5-4-6-8-17)23(21(25)22(15)2)19(24)14-11-16-9-12-18(13-10-16)28(3,26)27/h4-15,20H,1-3H3/t15-,20?/m0/s1
InChIKeyWHYBNBWHBFQQDW-OOJLDXBWSA-N
MW398.48 g/mol
LogP3.13
Rot. Bonds4

About (5S)-1,5-dimethyl-3-[3-(4-methylsulfonylphenyl)prop-2-enoyl]-4-phenylimidazolidin-2-one

(5S)-1,5-dimethyl-3-[3-(4-methylsulfonylphenyl)prop-2-enoyl]-4-phenylimidazolidin-2-one (PubChem CID 86617987) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is (5S)-1,5-dimethyl-3-[3-(4-methylsulfonylphenyl)prop-2-enoyl]-4-phenylimidazolidin-2-one.

Molecular Properties

Compound Name(5S)-1,5-dimethyl-3-[3-(4-methylsulfonylphenyl)prop-2-enoyl]-4-phenylimidazolidin-2-one
PubChem CID86617987
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name(5S)-1,5-dimethyl-3-[3-(4-methylsulfonylphenyl)prop-2-enoyl]-4-phenylimidazolidin-2-one
SMILESC[C@H]1C(c2ccccc2)N(C(=O)C=Cc2ccc(S(C)(=O)=O)cc2)C(=O)N1C
InChIInChI=1S/C21H22N2O4S/c1-15-20(17-7-5-4-6-8-17)23(21(25)22(15)2)19(24)14-11-16-9-12-18(13-10-16)28(3,26)27/h4-15,20H,1-3H3/t15-,20?/m0/s1
InChIKeyWHYBNBWHBFQQDW-OOJLDXBWSA-N
XLogP3.13
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R,5S)-1,5-dimethyl-3-[3-(4-methylsulfonylphenyl)-3-phenylpropanoyl]-4-phenylimidazolidin-2-one
CID 69265232
(4S,5R)-1,5-dimethyl-3-[(E)-4-methylpent-2-enoyl]-4-phenylimidazolidin-2-one
CID 11087392
(4S,5R)-1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one
CID 69236088
N-[2-[(4S,5R)-3,4-dimethyl-2-oxo-5-phenylimidazolidin-1-yl]-2-oxoethyl]-N-formylformamide
CID 101112759
1-(2,2-dimethylpropanoyl)-3,4-dimethyl-5-phenylimidazolidin-2-one
CID 59519611
1,4,5-trimethyl-3-[(3S)-3-(4-methylsulfonylphenyl)-3-phenylpropanoyl]imidazolidin-2-one
CID 142912987
(4S,5R)-1-(2,2-dibromoacetyl)-3,4-dimethyl-5-phenylimidazolidin-2-one
CID 11047406
(4S,5R)-1-buta-2,3-dien-2-yl-3,4-dimethyl-5-phenylimidazolidin-2-one
CID 12061801
3-[(E)-3-(4-bromophenyl)prop-2-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 69375520
benzyl 4-[(E)-3-[(4S,5R)-3,4-dimethyl-2-oxo-5-phenylimidazolidin-1-yl]-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 58822452
(4R,5S)-4,5-diphenyl-3-[(E)-3-phenylprop-2-enoyl]-1,3-oxazolidin-2-one
CID 10690444
(4R,5S)-1,4-dimethyl-5-phenyl-3-propanoylimidazolidin-2-one
CID 59890448

Frequently Asked Questions

What is the IUPAC name of (5S)-1,5-dimethyl-3-[3-(4-methylsulfonylphenyl)prop-2-enoyl]-4-phenylimidazolidin-2-one?
The IUPAC name of (5S)-1,5-dimethyl-3-[3-(4-methylsulfonylphenyl)prop-2-enoyl]-4-phenylimidazolidin-2-one (CID 86617987) is (5S)-1,5-dimethyl-3-[3-(4-methylsulfonylphenyl)prop-2-enoyl]-4-phenylimidazolidin-2-one.
What is the SMILES notation for (5S)-1,5-dimethyl-3-[3-(4-methylsulfonylphenyl)prop-2-enoyl]-4-phenylimidazolidin-2-one?
The canonical SMILES for (5S)-1,5-dimethyl-3-[3-(4-methylsulfonylphenyl)prop-2-enoyl]-4-phenylimidazolidin-2-one is C[C@H]1C(c2ccccc2)N(C(=O)C=Cc2ccc(S(C)(=O)=O)cc2)C(=O)N1C.
What is the InChIKey of (5S)-1,5-dimethyl-3-[3-(4-methylsulfonylphenyl)prop-2-enoyl]-4-phenylimidazolidin-2-one?
The InChIKey is WHYBNBWHBFQQDW-OOJLDXBWSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-15-20(17-7-5-4-6-8-17)23(21(25)22(15)2)19(24)14-11-16-9-12-18(13-10-16)28(3,26)27/h4-15,20H,1-3H3/t15-,20?/m0/s1.
What are the key properties of (5S)-1,5-dimethyl-3-[3-(4-methylsulfonylphenyl)prop-2-enoyl]-4-phenylimidazolidin-2-one?
(5S)-1,5-dimethyl-3-[3-(4-methylsulfonylphenyl)prop-2-enoyl]-4-phenylimidazolidin-2-one has a molecular weight of 398.48 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1,5-dimethyl-3-[3-(4-methylsulfonylphenyl)prop-2-enoyl]-4-phenylimidazolidin-2-one is sourced from PubChem (CID 86617987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).