[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)methanone

C20H21FN4O3S2 — CID 78903914

IUPAC[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)methanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(F)cc4[nH]c(=S)[nH]c34)CC2)c(C)c1
InChIInChI=1S/C20H21FN4O3S2/c1-12-3-4-17(13(2)9-12)30(27,28)25-7-5-24(6-8-25)19(26)15-10-14(21)11-16-18(15)23-20(29)22-16/h3-4,9-11H,5-8H2,1-2H3,(H2,22,23,29)
InChIKeyKQMSMMQWHJXRGD-UHFFFAOYSA-N
MW448.55 g/mol
LogP3.13
Rot. Bonds3

About [4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)methanone

[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)methanone (PubChem CID 78903914) has the molecular formula C20H21FN4O3S2 and a molecular weight of 448.55 g/mol. Its IUPAC name is [4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)methanone.

Molecular Properties

Compound Name[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)methanone
PubChem CID78903914
Molecular FormulaC20H21FN4O3S2
Molecular Weight448.55 g/mol
Exact Mass448.10
IUPAC Name[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)methanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(F)cc4[nH]c(=S)[nH]c34)CC2)c(C)c1
InChIInChI=1S/C20H21FN4O3S2/c1-12-3-4-17(13(2)9-12)30(27,28)25-7-5-24(6-8-25)19(26)15-10-14(21)11-16-18(15)23-20(29)22-16/h3-4,9-11H,5-8H2,1-2H3,(H2,22,23,29)
InChIKeyKQMSMMQWHJXRGD-UHFFFAOYSA-N
XLogP3.13
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(benzenesulfonyl)piperazin-1-yl]-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)methanone
CID 78903917
[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(2,5-dimethylthiophen-3-yl)methanone
CID 17470269
[4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)piperazin-1-yl]-phenylmethanone
CID 78904546
[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 4807363
[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-naphthalen-1-ylmethanone
CID 4807376
4-(2,4-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 9207906
[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
CID 55605219
[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(3-methylfuran-2-yl)methanone
CID 27231569
methyl 4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818495
2,3-dihydro-1H-inden-5-yl-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 9011607
[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-ethylfuran-2-yl)methanone
CID 55623649
4-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2H-phthalazin-1-one
CID 2496789

Frequently Asked Questions

What is the IUPAC name of [4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)methanone?
The IUPAC name of [4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)methanone (CID 78903914) is [4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)methanone.
What is the SMILES notation for [4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)methanone?
The canonical SMILES for [4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)methanone is Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(F)cc4[nH]c(=S)[nH]c34)CC2)c(C)c1.
What is the InChIKey of [4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)methanone?
The InChIKey is KQMSMMQWHJXRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3S2/c1-12-3-4-17(13(2)9-12)30(27,28)25-7-5-24(6-8-25)19(26)15-10-14(21)11-16-18(15)23-20(29)22-16/h3-4,9-11H,5-8H2,1-2H3,(H2,22,23,29).
What are the key properties of [4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)methanone?
[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)methanone has a molecular weight of 448.55 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)methanone is sourced from PubChem (CID 78903914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).