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

C18H17FN4O3S2 — CID 78903917

IUPAC[4-(benzenesulfonyl)piperazin-1-yl]-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)methanone
SMILESO=C(c1cc(F)cc2[nH]c(=S)[nH]c12)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C18H17FN4O3S2/c19-12-10-14(16-15(11-12)20-18(27)21-16)17(24)22-6-8-23(9-7-22)28(25,26)13-4-2-1-3-5-13/h1-5,10-11H,6-9H2,(H2,20,21,27)
InChIKeyXSZZHOVLTYTEJR-UHFFFAOYSA-N
MW420.49 g/mol
LogP2.51
Rot. Bonds3

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

[4-(benzenesulfonyl)piperazin-1-yl]-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)methanone (PubChem CID 78903917) has the molecular formula C18H17FN4O3S2 and a molecular weight of 420.49 g/mol. Its IUPAC name is [4-(benzenesulfonyl)piperazin-1-yl]-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)methanone.

Molecular Properties

Compound Name[4-(benzenesulfonyl)piperazin-1-yl]-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)methanone
PubChem CID78903917
Molecular FormulaC18H17FN4O3S2
Molecular Weight420.49 g/mol
Exact Mass420.07
IUPAC Name[4-(benzenesulfonyl)piperazin-1-yl]-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)methanone
SMILESO=C(c1cc(F)cc2[nH]c(=S)[nH]c12)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C18H17FN4O3S2/c19-12-10-14(16-15(11-12)20-18(27)21-16)17(24)22-6-8-23(9-7-22)28(25,26)13-4-2-1-3-5-13/h1-5,10-11H,6-9H2,(H2,20,21,27)
InChIKeyXSZZHOVLTYTEJR-UHFFFAOYSA-N
XLogP2.51
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 52.51
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-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)piperazin-1-yl]-phenylmethanone
CID 78904546
[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)methanone
CID 78903914
(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[4-(2-phenylethyl)piperidin-1-yl]methanone
CID 78904203
2-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzoic acid
CID 113083273
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 8924804
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(2-hydroxyphenyl)methanone
CID 31667688
[4-(benzenesulfonyl)piperazin-1-yl]-(2,6-difluorophenyl)methanone
CID 2225542
[4-(benzenesulfonyl)piperazin-1-yl]-(2-iodophenyl)methanone
CID 27509864
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid
CID 171154796
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 26202246
(2,4-difluorophenyl)-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 4805726
(5-fluoro-2-methoxyphenyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 31117130

Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)piperazin-1-yl]-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)methanone?
The IUPAC name of [4-(benzenesulfonyl)piperazin-1-yl]-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)methanone (CID 78903917) is [4-(benzenesulfonyl)piperazin-1-yl]-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)methanone.
What is the SMILES notation for [4-(benzenesulfonyl)piperazin-1-yl]-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)methanone?
The canonical SMILES for [4-(benzenesulfonyl)piperazin-1-yl]-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)methanone is O=C(c1cc(F)cc2[nH]c(=S)[nH]c12)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of [4-(benzenesulfonyl)piperazin-1-yl]-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)methanone?
The InChIKey is XSZZHOVLTYTEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O3S2/c19-12-10-14(16-15(11-12)20-18(27)21-16)17(24)22-6-8-23(9-7-22)28(25,26)13-4-2-1-3-5-13/h1-5,10-11H,6-9H2,(H2,20,21,27).
What are the key properties of [4-(benzenesulfonyl)piperazin-1-yl]-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)methanone?
[4-(benzenesulfonyl)piperazin-1-yl]-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)methanone has a molecular weight of 420.49 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)piperazin-1-yl]-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)methanone is sourced from PubChem (CID 78903917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).