2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[[2-(methanesulfonamido)phenyl]methyl]acetamide

C21H24N4O3S2 — CID 55723941

IUPAC2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[[2-(methanesulfonamido)phenyl]methyl]acetamide
SMILESCc1ccc(C)c(-n2ccnc2SCC(=O)NCc2ccccc2NS(C)(=O)=O)c1
InChIInChI=1S/C21H24N4O3S2/c1-15-8-9-16(2)19(12-15)25-11-10-22-21(25)29-14-20(26)23-13-17-6-4-5-7-18(17)24-30(3,27)28/h4-12,24H,13-14H2,1-3H3,(H,23,26)
InChIKeyNUIAXUPVKBTUGO-UHFFFAOYSA-N
MW444.58 g/mol
LogP3.27
Rot. Bonds8

About 2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[[2-(methanesulfonamido)phenyl]methyl]acetamide

2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[[2-(methanesulfonamido)phenyl]methyl]acetamide (PubChem CID 55723941) has the molecular formula C21H24N4O3S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[[2-(methanesulfonamido)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[[2-(methanesulfonamido)phenyl]methyl]acetamide
PubChem CID55723941
Molecular FormulaC21H24N4O3S2
Molecular Weight444.58 g/mol
Exact Mass444.13
IUPAC Name2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[[2-(methanesulfonamido)phenyl]methyl]acetamide
SMILESCc1ccc(C)c(-n2ccnc2SCC(=O)NCc2ccccc2NS(C)(=O)=O)c1
InChIInChI=1S/C21H24N4O3S2/c1-15-8-9-16(2)19(12-15)25-11-10-22-21(25)29-14-20(26)23-13-17-6-4-5-7-18(17)24-30(3,27)28/h4-12,24H,13-14H2,1-3H3,(H,23,26)
InChIKeyNUIAXUPVKBTUGO-UHFFFAOYSA-N
XLogP3.27
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[[2-(dimethylsulfamoyl)phenyl]methyl]acetamide
CID 32710524
2-[[2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]amino]benzamide
CID 78797290
3-[[2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]amino]-2,2-dimethylpropanamide
CID 60557721
2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 60519002
N-(3-acetamidophenyl)-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 7150913
2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(3-ethylsulfonylphenyl)acetamide
CID 86972032
benzyl (2R)-3-[[2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]amino]-2-hydroxypropanoate
CID 97259855
3-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-phenylpropanamide
CID 24651767
2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide
CID 78861846
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 56576149
N-[4-(dimethylamino)phenyl]-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 55368161
N'-[2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]pyridine-3-carbohydrazide
CID 39754867

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[[2-(methanesulfonamido)phenyl]methyl]acetamide?
The IUPAC name of 2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[[2-(methanesulfonamido)phenyl]methyl]acetamide (CID 55723941) is 2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[[2-(methanesulfonamido)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[[2-(methanesulfonamido)phenyl]methyl]acetamide?
The canonical SMILES for 2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[[2-(methanesulfonamido)phenyl]methyl]acetamide is Cc1ccc(C)c(-n2ccnc2SCC(=O)NCc2ccccc2NS(C)(=O)=O)c1.
What is the InChIKey of 2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[[2-(methanesulfonamido)phenyl]methyl]acetamide?
The InChIKey is NUIAXUPVKBTUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S2/c1-15-8-9-16(2)19(12-15)25-11-10-22-21(25)29-14-20(26)23-13-17-6-4-5-7-18(17)24-30(3,27)28/h4-12,24H,13-14H2,1-3H3,(H,23,26).
What are the key properties of 2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[[2-(methanesulfonamido)phenyl]methyl]acetamide?
2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[[2-(methanesulfonamido)phenyl]methyl]acetamide has a molecular weight of 444.58 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 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-[[2-(methanesulfonamido)phenyl]methyl]acetamide is sourced from PubChem (CID 55723941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).