[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazol-4-yl]methanone

C22H23FN4O3S2 — CID 17499581

IUPAC[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazol-4-yl]methanone
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3c[nH]c(=S)n3-c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C22H23FN4O3S2/c1-15-3-4-16(2)20(13-15)32(29,30)26-11-9-25(10-12-26)21(28)19-14-24-22(31)27(19)18-7-5-17(23)6-8-18/h3-8,13-14H,9-12H2,1-2H3,(H,24,31)
InChIKeyDDBRRJVKWXQYBT-UHFFFAOYSA-N
MW474.58 g/mol
LogP3.44
Rot. Bonds4

About [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazol-4-yl]methanone

[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazol-4-yl]methanone (PubChem CID 17499581) has the molecular formula C22H23FN4O3S2 and a molecular weight of 474.58 g/mol. Its IUPAC name is [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazol-4-yl]methanone.

Molecular Properties

Compound Name[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazol-4-yl]methanone
PubChem CID17499581
Molecular FormulaC22H23FN4O3S2
Molecular Weight474.58 g/mol
Exact Mass474.12
IUPAC Name[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazol-4-yl]methanone
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3c[nH]c(=S)n3-c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C22H23FN4O3S2/c1-15-3-4-16(2)20(13-15)32(29,30)26-11-9-25(10-12-26)21(28)19-14-24-22(31)27(19)18-7-5-17(23)6-8-18/h3-8,13-14H,9-12H2,1-2H3,(H,24,31)
InChIKeyDDBRRJVKWXQYBT-UHFFFAOYSA-N
XLogP3.44
TPSA78.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone
CID 17485339
[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone
CID 34234262
(4-chlorophenyl)-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 2674083
(4-aminophenyl)-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 119678550
[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone
CID 46407821
[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(4-hydroxythiophen-2-yl)methanone
CID 75463156
[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone
CID 2608459
2-[4-[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 30543453
(2,5-dichlorophenyl)-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 27514595
methyl 4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818496
[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazol-4-yl]-(4-phenylpiperidin-1-yl)methanone
CID 39581666
cyclopentyl-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 8924226

Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazol-4-yl]methanone?
The IUPAC name of [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazol-4-yl]methanone (CID 17499581) is [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazol-4-yl]methanone.
What is the SMILES notation for [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazol-4-yl]methanone?
The canonical SMILES for [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazol-4-yl]methanone is Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3c[nH]c(=S)n3-c3ccc(F)cc3)CC2)c1.
What is the InChIKey of [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazol-4-yl]methanone?
The InChIKey is DDBRRJVKWXQYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3S2/c1-15-3-4-16(2)20(13-15)32(29,30)26-11-9-25(10-12-26)21(28)19-14-24-22(31)27(19)18-7-5-17(23)6-8-18/h3-8,13-14H,9-12H2,1-2H3,(H,24,31).
What are the key properties of [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazol-4-yl]methanone?
[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazol-4-yl]methanone has a molecular weight of 474.58 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazol-4-yl]methanone is sourced from PubChem (CID 17499581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).