2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone

C19H18ClFN4O3S2 — CID 34122078

IUPAC2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESO=C(CSc1nc2ccccc2[nH]1)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C19H18ClFN4O3S2/c20-14-11-13(5-6-15(14)21)30(27,28)25-9-7-24(8-10-25)18(26)12-29-19-22-16-3-1-2-4-17(16)23-19/h1-6,11H,7-10,12H2,(H,22,23)
InChIKeyJOUOBZPHKJIIDG-UHFFFAOYSA-N
MW468.96 g/mol
LogP2.98
Rot. Bonds5

About 2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone

2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 34122078) has the molecular formula C19H18ClFN4O3S2 and a molecular weight of 468.96 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID34122078
Molecular FormulaC19H18ClFN4O3S2
Molecular Weight468.96 g/mol
Exact Mass468.05
IUPAC Name2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESO=C(CSc1nc2ccccc2[nH]1)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C19H18ClFN4O3S2/c20-14-11-13(5-6-15(14)21)30(27,28)25-9-7-24(8-10-25)18(26)12-29-19-22-16-3-1-2-4-17(16)23-19/h1-6,11H,7-10,12H2,(H,22,23)
InChIKeyJOUOBZPHKJIIDG-UHFFFAOYSA-N
XLogP2.98
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.96
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone with MolForge

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Related Compounds

2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 34121992
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 16506603
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 2508425
2-(4-bromophenyl)sulfanyl-1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 16564463
2-(4-chlorophenyl)sulfanyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 2632052
1-[2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-one
CID 39934758
1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-fluorophenyl)sulfanylethanone
CID 26870827
1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-phenylbutan-1-one
CID 55704573
1-[4-(1-adamantyl)piperazin-4-ium-1-yl]-2-(1H-benzimidazol-2-ylsulfanyl)ethanone
CID 7305609
2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4809633
3-(1H-benzimidazol-2-yl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 27450655
1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(furan-2-ylmethylsulfanyl)ethanone
CID 78812589

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone (CID 34122078) is 2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone is O=C(CSc1nc2ccccc2[nH]1)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is JOUOBZPHKJIIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN4O3S2/c20-14-11-13(5-6-15(14)21)30(27,28)25-9-7-24(8-10-25)18(26)12-29-19-22-16-3-1-2-4-17(16)23-19/h1-6,11H,7-10,12H2,(H,22,23).
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 468.96 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 34122078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).