2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(3-ethylsulfonylphenyl)acetamide

C21H23N3O3S2 — CID 86972032

IUPAC2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(3-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1cccc(NC(=O)CSc2nccn2-c2cc(C)ccc2C)c1
InChIInChI=1S/C21H23N3O3S2/c1-4-29(26,27)18-7-5-6-17(13-18)23-20(25)14-28-21-22-10-11-24(21)19-12-15(2)8-9-16(19)3/h5-13H,4,14H2,1-3H3,(H,23,25)
InChIKeyKKTLDHQZJVEUBM-UHFFFAOYSA-N
MW429.57 g/mol
LogP4.01
Rot. Bonds7

About 2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(3-ethylsulfonylphenyl)acetamide

2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(3-ethylsulfonylphenyl)acetamide (PubChem CID 86972032) has the molecular formula C21H23N3O3S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is 2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(3-ethylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(3-ethylsulfonylphenyl)acetamide
PubChem CID86972032
Molecular FormulaC21H23N3O3S2
Molecular Weight429.57 g/mol
Exact Mass429.12
IUPAC Name2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(3-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1cccc(NC(=O)CSc2nccn2-c2cc(C)ccc2C)c1
InChIInChI=1S/C21H23N3O3S2/c1-4-29(26,27)18-7-5-6-17(13-18)23-20(25)14-28-21-22-10-11-24(21)19-12-15(2)8-9-16(19)3/h5-13H,4,14H2,1-3H3,(H,23,25)
InChIKeyKKTLDHQZJVEUBM-UHFFFAOYSA-N
XLogP4.01
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-acetamidophenyl)-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 7150913
N-[4-(dimethylamino)phenyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 55368161
2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(3-methylsulfonylphenyl)acetamide
CID 26829244
3-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-phenylpropanamide
CID 24651767
2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 60519002
2-[[2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]amino]benzamide
CID 78797290
N-(3-acetamido-4-methylphenyl)-2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylacetamide
CID 55846055
2-[[2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]amino]thiophene-3-carboxamide
CID 43027460
2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[[2-(methanesulfonamido)phenyl]methyl]acetamide
CID 55723941
2-(1-methylimidazol-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 712610
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylacetamide
CID 30828916
2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[[2-(dimethylsulfamoyl)phenyl]methyl]acetamide
CID 32710524

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(3-ethylsulfonylphenyl)acetamide?
The IUPAC name of 2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(3-ethylsulfonylphenyl)acetamide (CID 86972032) is 2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(3-ethylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(3-ethylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(3-ethylsulfonylphenyl)acetamide is CCS(=O)(=O)c1cccc(NC(=O)CSc2nccn2-c2cc(C)ccc2C)c1.
What is the InChIKey of 2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(3-ethylsulfonylphenyl)acetamide?
The InChIKey is KKTLDHQZJVEUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S2/c1-4-29(26,27)18-7-5-6-17(13-18)23-20(25)14-28-21-22-10-11-24(21)19-12-15(2)8-9-16(19)3/h5-13H,4,14H2,1-3H3,(H,23,25).
What are the key properties of 2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(3-ethylsulfonylphenyl)acetamide?
2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(3-ethylsulfonylphenyl)acetamide has a molecular weight of 429.57 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(3-ethylsulfonylphenyl)acetamide is sourced from PubChem (CID 86972032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).