1-[4-[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone

C16H21FN2O5S2 — CID 20897869

IUPAC1-[4-[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN([C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C16H21FN2O5S2/c1-12(20)18-6-8-19(9-7-18)15-10-25(21,22)11-16(15)26(23,24)14-4-2-13(17)3-5-14/h2-5,15-16H,6-11H2,1H3/t15-,16-/m0/s1
InChIKeyXTEMBKNDAHWLMG-HOTGVXAUSA-N
MW404.49 g/mol
LogP-0.07
Rot. Bonds3

About 1-[4-[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone

1-[4-[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone (PubChem CID 20897869) has the molecular formula C16H21FN2O5S2 and a molecular weight of 404.49 g/mol. Its IUPAC name is 1-[4-[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone
PubChem CID20897869
Molecular FormulaC16H21FN2O5S2
Molecular Weight404.49 g/mol
Exact Mass404.09
IUPAC Name1-[4-[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN([C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C16H21FN2O5S2/c1-12(20)18-6-8-19(9-7-18)15-10-25(21,22)11-16(15)26(23,24)14-4-2-13(17)3-5-14/h2-5,15-16H,6-11H2,1H3/t15-,16-/m0/s1
InChIKeyXTEMBKNDAHWLMG-HOTGVXAUSA-N
XLogP-0.07
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone (CID 20897869) is 1-[4-[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN([C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone?
The InChIKey is XTEMBKNDAHWLMG-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H21FN2O5S2/c1-12(20)18-6-8-19(9-7-18)15-10-25(21,22)11-16(15)26(23,24)14-4-2-13(17)3-5-14/h2-5,15-16H,6-11H2,1H3/t15-,16-/m0/s1.
What are the key properties of 1-[4-[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone?
1-[4-[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone has a molecular weight of 404.49 g/mol, XLogP of -0.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 20897869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).