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

C22H24N4O3S2 — CID 17485339

IUPAC[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3c[nH]c(=S)n3-c3ccccc3)CC2)cc1C
InChIInChI=1S/C22H24N4O3S2/c1-16-8-9-19(14-17(16)2)31(28,29)25-12-10-24(11-13-25)21(27)20-15-23-22(30)26(20)18-6-4-3-5-7-18/h3-9,14-15H,10-13H2,1-2H3,(H,23,30)
InChIKeyVCPBWVRVOKFFQY-UHFFFAOYSA-N
MW456.59 g/mol
LogP3.30
Rot. Bonds4

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

[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone (PubChem CID 17485339) has the molecular formula C22H24N4O3S2 and a molecular weight of 456.59 g/mol. Its IUPAC name is [4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone.

Molecular Properties

Compound Name[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone
PubChem CID17485339
Molecular FormulaC22H24N4O3S2
Molecular Weight456.59 g/mol
Exact Mass456.13
IUPAC Name[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3c[nH]c(=S)n3-c3ccccc3)CC2)cc1C
InChIInChI=1S/C22H24N4O3S2/c1-16-8-9-19(14-17(16)2)31(28,29)25-12-10-24(11-13-25)21(27)20-15-23-22(30)26(20)18-6-4-3-5-7-18/h3-9,14-15H,10-13H2,1-2H3,(H,23,30)
InChIKeyVCPBWVRVOKFFQY-UHFFFAOYSA-N
XLogP3.30
TPSA78.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 53.30
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-fluorophenyl)sulfonylpiperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone
CID 25343053
[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone
CID 34234262
[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazol-4-yl]methanone
CID 17499581
azepan-1-yl-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone
CID 18108153
(1-chloroisoquinolin-3-yl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 55666498
(Z)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-phenylbut-2-en-1-one
CID 60529173
(3-aminophenyl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 119678940
5-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-5-oxopentanoic acid
CID 6468063
[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 110646062
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone
CID 37200842
[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(1H-indazol-7-yl)methanone
CID 38208820
(2,4-dichlorophenyl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 27562835

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone?
The IUPAC name of [4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone (CID 17485339) is [4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone.
What is the SMILES notation for [4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone?
The canonical SMILES for [4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone is Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3c[nH]c(=S)n3-c3ccccc3)CC2)cc1C.
What is the InChIKey of [4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone?
The InChIKey is VCPBWVRVOKFFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S2/c1-16-8-9-19(14-17(16)2)31(28,29)25-12-10-24(11-13-25)21(27)20-15-23-22(30)26(20)18-6-4-3-5-7-18/h3-9,14-15H,10-13H2,1-2H3,(H,23,30).
What are the key properties of [4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone?
[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone has a molecular weight of 456.59 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone is sourced from PubChem (CID 17485339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).