1-(3,4-dimethylphenyl)sulfonyl-3-(4-phenylbutanoyl)imidazol-2-one

C21H22N2O4S — CID 8594036

IUPAC1-(3,4-dimethylphenyl)sulfonyl-3-(4-phenylbutanoyl)imidazol-2-one
SMILESCc1ccc(S(=O)(=O)n2ccn(C(=O)CCCc3ccccc3)c2=O)cc1C
InChIInChI=1S/C21H22N2O4S/c1-16-11-12-19(15-17(16)2)28(26,27)23-14-13-22(21(23)25)20(24)10-6-9-18-7-4-3-5-8-18/h3-5,7-8,11-15H,6,9-10H2,1-2H3
InChIKeyPQSCSMZLZWHBLP-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.17
Rot. Bonds6

About 1-(3,4-dimethylphenyl)sulfonyl-3-(4-phenylbutanoyl)imidazol-2-one

1-(3,4-dimethylphenyl)sulfonyl-3-(4-phenylbutanoyl)imidazol-2-one (PubChem CID 8594036) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)sulfonyl-3-(4-phenylbutanoyl)imidazol-2-one.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)sulfonyl-3-(4-phenylbutanoyl)imidazol-2-one
PubChem CID8594036
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name1-(3,4-dimethylphenyl)sulfonyl-3-(4-phenylbutanoyl)imidazol-2-one
SMILESCc1ccc(S(=O)(=O)n2ccn(C(=O)CCCc3ccccc3)c2=O)cc1C
InChIInChI=1S/C21H22N2O4S/c1-16-11-12-19(15-17(16)2)28(26,27)23-14-13-22(21(23)25)20(24)10-6-9-18-7-4-3-5-8-18/h3-5,7-8,11-15H,6,9-10H2,1-2H3
InChIKeyPQSCSMZLZWHBLP-UHFFFAOYSA-N
XLogP3.17
TPSA78.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-methoxyphenyl)sulfonyl-3-(4-phenylbutanoyl)imidazol-2-one
CID 8593954
1-(2-cyclopentylacetyl)-3-(3,4-dimethylphenyl)sulfonylimidazol-2-one
CID 8593979
1-(3,4-dimethylphenyl)sulfonyl-3-[2-(3-methylphenoxy)acetyl]imidazol-2-one
CID 8594029
1-(3,4-dimethylphenyl)sulfonyl-3-[2-(3-methoxyphenoxy)acetyl]imidazol-2-one
CID 8594026
1-(cyclopentanecarbonyl)-3-(3,4-dimethylphenyl)sulfonylimidazol-2-one
CID 8593975
1-butanoyl-3-(4-chlorophenyl)sulfonylimidazol-2-one
CID 8593820
1-(4-chlorophenyl)sulfonyl-3-(3,4-dimethylbenzoyl)imidazol-2-one
CID 8593851
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-phenylpropyl)acetamide
CID 8758149
1-(2-methoxyacetyl)-3-(4-methylphenyl)sulfonylimidazol-2-one
CID 8593738
2-[3-(3,4-dimethylphenyl)sulfonyl-2-oxoimidazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 8594164
1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-phenylbutan-1-one
CID 55704573
(5S)-5-benzyl-3-(3,4-dimethylphenyl)sulfonylimidazolidine-2,4-dione
CID 139711441

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)sulfonyl-3-(4-phenylbutanoyl)imidazol-2-one?
The IUPAC name of 1-(3,4-dimethylphenyl)sulfonyl-3-(4-phenylbutanoyl)imidazol-2-one (CID 8594036) is 1-(3,4-dimethylphenyl)sulfonyl-3-(4-phenylbutanoyl)imidazol-2-one.
What is the SMILES notation for 1-(3,4-dimethylphenyl)sulfonyl-3-(4-phenylbutanoyl)imidazol-2-one?
The canonical SMILES for 1-(3,4-dimethylphenyl)sulfonyl-3-(4-phenylbutanoyl)imidazol-2-one is Cc1ccc(S(=O)(=O)n2ccn(C(=O)CCCc3ccccc3)c2=O)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)sulfonyl-3-(4-phenylbutanoyl)imidazol-2-one?
The InChIKey is PQSCSMZLZWHBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-16-11-12-19(15-17(16)2)28(26,27)23-14-13-22(21(23)25)20(24)10-6-9-18-7-4-3-5-8-18/h3-5,7-8,11-15H,6,9-10H2,1-2H3.
What are the key properties of 1-(3,4-dimethylphenyl)sulfonyl-3-(4-phenylbutanoyl)imidazol-2-one?
1-(3,4-dimethylphenyl)sulfonyl-3-(4-phenylbutanoyl)imidazol-2-one has a molecular weight of 398.48 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)sulfonyl-3-(4-phenylbutanoyl)imidazol-2-one is sourced from PubChem (CID 8594036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).