1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone

C12H14ClFN2O3S — CID 2559660

IUPAC1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C12H14ClFN2O3S/c1-9(17)15-4-6-16(7-5-15)20(18,19)10-2-3-12(14)11(13)8-10/h2-3,8H,4-7H2,1H3
InChIKeyDMSMDNWNWOPAFK-UHFFFAOYSA-N
MW320.77 g/mol
LogP1.33
Rot. Bonds2

About 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone

1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 2559660) has the molecular formula C12H14ClFN2O3S and a molecular weight of 320.77 g/mol. Its IUPAC name is 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID2559660
Molecular FormulaC12H14ClFN2O3S
Molecular Weight320.77 g/mol
Exact Mass320.04
IUPAC Name1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C12H14ClFN2O3S/c1-9(17)15-4-6-16(7-5-15)20(18,19)10-2-3-12(14)11(13)8-10/h2-3,8H,4-7H2,1H3
InChIKeyDMSMDNWNWOPAFK-UHFFFAOYSA-N
XLogP1.33
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.77
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone (CID 2559660) is 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone is CC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is DMSMDNWNWOPAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2O3S/c1-9(17)15-4-6-16(7-5-15)20(18,19)10-2-3-12(14)11(13)8-10/h2-3,8H,4-7H2,1H3.
What are the key properties of 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 320.77 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 2559660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).