1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(2,4-difluorophenyl)sulfanylethanone

C18H16Cl2F2N2O3S2 — CID 26312773

IUPAC1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(2,4-difluorophenyl)sulfanylethanone
SMILESO=C(CSc1ccc(F)cc1F)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C18H16Cl2F2N2O3S2/c19-13-2-1-3-14(20)18(13)29(26,27)24-8-6-23(7-9-24)17(25)11-28-16-5-4-12(21)10-15(16)22/h1-5,10H,6-9,11H2
InChIKeyBEPWAIAHWIGKMQ-UHFFFAOYSA-N
MW481.37 g/mol
LogP3.90
Rot. Bonds5

About 1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(2,4-difluorophenyl)sulfanylethanone

1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(2,4-difluorophenyl)sulfanylethanone (PubChem CID 26312773) has the molecular formula C18H16Cl2F2N2O3S2 and a molecular weight of 481.37 g/mol. Its IUPAC name is 1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(2,4-difluorophenyl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(2,4-difluorophenyl)sulfanylethanone
PubChem CID26312773
Molecular FormulaC18H16Cl2F2N2O3S2
Molecular Weight481.37 g/mol
Exact Mass479.99
IUPAC Name1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(2,4-difluorophenyl)sulfanylethanone
SMILESO=C(CSc1ccc(F)cc1F)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C18H16Cl2F2N2O3S2/c19-13-2-1-3-14(20)18(13)29(26,27)24-8-6-23(7-9-24)17(25)11-28-16-5-4-12(21)10-15(16)22/h1-5,10H,6-9,11H2
InChIKeyBEPWAIAHWIGKMQ-UHFFFAOYSA-N
XLogP3.90
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.37
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-(2,4-difluorophenyl)sulfanylethanone
CID 26310098
2-(2,4-difluorophenyl)sulfanyl-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone
CID 18093106
2-(2,4-difluorophenyl)sulfanyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone
CID 24572169
1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-fluorophenyl)sulfanylethanone
CID 26870827
2-(4-chlorophenyl)sulfanyl-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 18164606
1-(2,6-dichlorophenyl)sulfonyl-4-(2,4-difluorophenyl)sulfonylpiperazine
CID 26947080
1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylsulfanylethanone
CID 30885271
2-(2,4-difluorophenyl)sulfanyl-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 43393816
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 9369660
2-amino-1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]ethanone;hydrochloride
CID 119270072
1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone
CID 26756892
(2-bromo-4-fluorophenyl)-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 26312772

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(2,4-difluorophenyl)sulfanylethanone?
The IUPAC name of 1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(2,4-difluorophenyl)sulfanylethanone (CID 26312773) is 1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(2,4-difluorophenyl)sulfanylethanone.
What is the SMILES notation for 1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(2,4-difluorophenyl)sulfanylethanone?
The canonical SMILES for 1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(2,4-difluorophenyl)sulfanylethanone is O=C(CSc1ccc(F)cc1F)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1.
What is the InChIKey of 1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(2,4-difluorophenyl)sulfanylethanone?
The InChIKey is BEPWAIAHWIGKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2F2N2O3S2/c19-13-2-1-3-14(20)18(13)29(26,27)24-8-6-23(7-9-24)17(25)11-28-16-5-4-12(21)10-15(16)22/h1-5,10H,6-9,11H2.
What are the key properties of 1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(2,4-difluorophenyl)sulfanylethanone?
1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(2,4-difluorophenyl)sulfanylethanone has a molecular weight of 481.37 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(2,4-difluorophenyl)sulfanylethanone is sourced from PubChem (CID 26312773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).