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

C20H19FN4O3S2 — CID 25343053

IUPAC[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone
SMILESO=C(c1c[nH]c(=S)n1-c1ccccc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C20H19FN4O3S2/c21-15-5-4-8-17(13-15)30(27,28)24-11-9-23(10-12-24)19(26)18-14-22-20(29)25(18)16-6-2-1-3-7-16/h1-8,13-14H,9-12H2,(H,22,29)
InChIKeyQZIVKDFJTCKOIT-UHFFFAOYSA-N
MW446.53 g/mol
LogP2.82
Rot. Bonds4

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

[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone (PubChem CID 25343053) has the molecular formula C20H19FN4O3S2 and a molecular weight of 446.53 g/mol. Its IUPAC name is [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone.

Molecular Properties

Compound Name[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone
PubChem CID25343053
Molecular FormulaC20H19FN4O3S2
Molecular Weight446.53 g/mol
Exact Mass446.09
IUPAC Name[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone
SMILESO=C(c1c[nH]c(=S)n1-c1ccccc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C20H19FN4O3S2/c21-15-5-4-8-17(13-15)30(27,28)24-11-9-23(10-12-24)19(26)18-14-22-20(29)25(18)16-6-2-1-3-7-16/h1-8,13-14H,9-12H2,(H,22,29)
InChIKeyQZIVKDFJTCKOIT-UHFFFAOYSA-N
XLogP2.82
TPSA78.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 52.82
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-phenylpiperazin-1-yl)-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone
CID 46652337
azepan-1-yl-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone
CID 18108153
[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone
CID 34234262
[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazol-4-yl]-(4-phenylpiperidin-1-yl)methanone
CID 39581666
(2,4-difluorophenyl)-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 4805726
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 7769572
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 60598924
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 26558503
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 26558621
(5-bromothiophen-2-yl)-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 27828067
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(4-propan-2-ylphenyl)methanone
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Frequently Asked Questions

What is the IUPAC name of [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone?
The IUPAC name of [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone (CID 25343053) is [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone.
What is the SMILES notation for [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone?
The canonical SMILES for [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone is O=C(c1c[nH]c(=S)n1-c1ccccc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1.
What is the InChIKey of [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone?
The InChIKey is QZIVKDFJTCKOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O3S2/c21-15-5-4-8-17(13-15)30(27,28)24-11-9-23(10-12-24)19(26)18-14-22-20(29)25(18)16-6-2-1-3-7-16/h1-8,13-14H,9-12H2,(H,22,29).
What are the key properties of [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone?
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone has a molecular weight of 446.53 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone is sourced from PubChem (CID 25343053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).