2-(2-chloro-6-fluorophenyl)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone

C20H22ClFN2O3S — CID 24981203

IUPAC2-(2-chloro-6-fluorophenyl)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)Cc3c(F)cccc3Cl)CC2)c1
InChIInChI=1S/C20H22ClFN2O3S/c1-14-6-7-15(2)19(12-14)28(26,27)24-10-8-23(9-11-24)20(25)13-16-17(21)4-3-5-18(16)22/h3-7,12H,8-11,13H2,1-2H3
InChIKeyJIJULAKLTXVMFX-UHFFFAOYSA-N
MW424.93 g/mol
LogP3.17
Rot. Bonds4

About 2-(2-chloro-6-fluorophenyl)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone

2-(2-chloro-6-fluorophenyl)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 24981203) has the molecular formula C20H22ClFN2O3S and a molecular weight of 424.93 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID24981203
Molecular FormulaC20H22ClFN2O3S
Molecular Weight424.93 g/mol
Exact Mass424.10
IUPAC Name2-(2-chloro-6-fluorophenyl)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)Cc3c(F)cccc3Cl)CC2)c1
InChIInChI=1S/C20H22ClFN2O3S/c1-14-6-7-15(2)19(12-14)28(26,27)24-10-8-23(9-11-24)20(25)13-16-17(21)4-3-5-18(16)22/h3-7,12H,8-11,13H2,1-2H3
InChIKeyJIJULAKLTXVMFX-UHFFFAOYSA-N
XLogP3.17
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone (CID 24981203) is 2-(2-chloro-6-fluorophenyl)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone is Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)Cc3c(F)cccc3Cl)CC2)c1.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is JIJULAKLTXVMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN2O3S/c1-14-6-7-15(2)19(12-14)28(26,27)24-10-8-23(9-11-24)20(25)13-16-17(21)4-3-5-18(16)22/h3-7,12H,8-11,13H2,1-2H3.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone?
2-(2-chloro-6-fluorophenyl)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 424.93 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 24981203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).