2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone

C19H18F2N4O3S2 — CID 34121992

IUPAC2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESO=C(CSc1nc2ccccc2[nH]1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C19H18F2N4O3S2/c20-14-6-5-13(11-15(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)
InChIKeyLPSAFZBJEDVRCR-UHFFFAOYSA-N
MW452.51 g/mol
LogP2.47
Rot. Bonds5

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

2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 34121992) has the molecular formula C19H18F2N4O3S2 and a molecular weight of 452.51 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID34121992
Molecular FormulaC19H18F2N4O3S2
Molecular Weight452.51 g/mol
Exact Mass452.08
IUPAC Name2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESO=C(CSc1nc2ccccc2[nH]1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C19H18F2N4O3S2/c20-14-6-5-13(11-15(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)
InChIKeyLPSAFZBJEDVRCR-UHFFFAOYSA-N
XLogP2.47
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 34122078
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2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 2508425
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CID 7305609
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CID 55532814
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one
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2-(3,4-difluorophenyl)sulfanyl-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 31794123
2-(1H-benzimidazol-2-ylsulfanyl)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 43853372
2-(4-chlorophenyl)sulfanyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone (CID 34121992) is 2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone is O=C(CSc1nc2ccccc2[nH]1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is LPSAFZBJEDVRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N4O3S2/c20-14-6-5-13(11-15(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-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone?
2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 452.51 g/mol, XLogP of 2.47, 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-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 34121992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).