1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone

C18H16Cl2F3N3O3S2 — CID 2100102

IUPAC1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
SMILESO=C(CSc1ncc(C(F)(F)F)cc1Cl)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H16Cl2F3N3O3S2/c19-13-1-3-14(4-2-13)31(28,29)26-7-5-25(6-8-26)16(27)11-30-17-15(20)9-12(10-24-17)18(21,22)23/h1-4,9-10H,5-8,11H2
InChIKeyWAGSNGAAVIQZMM-UHFFFAOYSA-N
MW514.38 g/mol
LogP4.03
Rot. Bonds5

About 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone

1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone (PubChem CID 2100102) has the molecular formula C18H16Cl2F3N3O3S2 and a molecular weight of 514.38 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
PubChem CID2100102
Molecular FormulaC18H16Cl2F3N3O3S2
Molecular Weight514.38 g/mol
Exact Mass513.00
IUPAC Name1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
SMILESO=C(CSc1ncc(C(F)(F)F)cc1Cl)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H16Cl2F3N3O3S2/c19-13-1-3-14(4-2-13)31(28,29)26-7-5-25(6-8-26)16(27)11-30-17-15(20)9-12(10-24-17)18(21,22)23/h1-4,9-10H,5-8,11H2
InChIKeyWAGSNGAAVIQZMM-UHFFFAOYSA-N
XLogP4.03
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.38
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone with MolForge

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Related Compounds

N-{2-[(2-chlorophenyl)sulfanyl]ethyl}-2-methyl-2-{[5-(trifluoromethyl)pyridin-2-yl]sulfonyl}propanamide
CID 57388872
Pyridine, 2-[2-(4-chlorophenylsulfonyl)ethylthio]-5-trifluoromethyl-
CID 609897
1-(4-(4-Chlorobenzyl)piperazin-1-yl)-2-methyl-2-((5-(trifluoromethyl)pyridin-2-yl)sulfonyl)propan-1-one
CID 155518541
1-[4-(Benzenesulfonyl)-1-piperazinyl]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thio]ethanone
CID 2102778
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-sulfamoylphenyl)acetamide
CID 3594010
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide
CID 4834371
2-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 4968405
2-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 2401008
2-[(4-Chlorophenyl)sulfanyl]-1-{4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazino}-1-ethanone
CID 2741794
1-[4-(4-Chlorophenyl)sulfonylpiperazin-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 7376533
1-[4-(3,4-Dichlorophenyl)piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one
CID 155510717
1-[4-[(3-Chlorophenyl)methyl]piperazin-1-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-1-one
CID 155544826

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone?
The IUPAC name of 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone (CID 2100102) is 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone.
What is the SMILES notation for 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone?
The canonical SMILES for 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone is O=C(CSc1ncc(C(F)(F)F)cc1Cl)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone?
The InChIKey is WAGSNGAAVIQZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2F3N3O3S2/c19-13-1-3-14(4-2-13)31(28,29)26-7-5-25(6-8-26)16(27)11-30-17-15(20)9-12(10-24-17)18(21,22)23/h1-4,9-10H,5-8,11H2.
What are the key properties of 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone?
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone has a molecular weight of 514.38 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone is sourced from PubChem (CID 2100102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).