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

C18H17ClF3N3O3S2 — CID 2102778

IUPAC1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
SMILESO=C(CSc1ncc(C(F)(F)F)cc1Cl)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C18H17ClF3N3O3S2/c19-15-10-13(18(20,21)22)11-23-17(15)29-12-16(26)24-6-8-25(9-7-24)30(27,28)14-4-2-1-3-5-14/h1-5,10-11H,6-9,12H2
InChIKeyBLYQANHXALTOAJ-UHFFFAOYSA-N
MW479.93 g/mol
LogP3.38
Rot. Bonds5

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

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone (PubChem CID 2102778) has the molecular formula C18H17ClF3N3O3S2 and a molecular weight of 479.93 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
PubChem CID2102778
Molecular FormulaC18H17ClF3N3O3S2
Molecular Weight479.93 g/mol
Exact Mass479.04
IUPAC Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
SMILESO=C(CSc1ncc(C(F)(F)F)cc1Cl)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C18H17ClF3N3O3S2/c19-15-10-13(18(20,21)22)11-23-17(15)29-12-16(26)24-6-8-25(9-7-24)30(27,28)14-4-2-1-3-5-14/h1-5,10-11H,6-9,12H2
InChIKeyBLYQANHXALTOAJ-UHFFFAOYSA-N
XLogP3.38
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.93
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-(benzenesulfonyl)piperazin-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
3-Chloro-2-(phenylsulfonyl)-5-(trifluoromethyl)pyridine
CID 1479266
1-(4-(4-Chlorobenzyl)piperazin-1-yl)-2-methyl-2-((5-(trifluoromethyl)pyridin-2-yl)sulfonyl)propan-1-one
CID 155518541
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-sulfamoylphenyl)acetamide
CID 3594010
N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 4305177
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
1-[4-(4-Chlorophenyl)sulfonylpiperazin-1-yl]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
CID 2100102
2-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 2401008
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[5-(dimethylsulfamoyl)-2-methylphenyl]acetamide
CID 4157635
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[5-(diethylsulfamoyl)-2-methylphenyl]acetamide
CID 4352932
1-[4-(4-Chlorophenyl)sulfonylpiperazin-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 7376533

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone?
The IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone (CID 2102778) is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone.
What is the SMILES notation for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone?
The canonical SMILES for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone is O=C(CSc1ncc(C(F)(F)F)cc1Cl)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone?
The InChIKey is BLYQANHXALTOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N3O3S2/c19-15-10-13(18(20,21)22)11-23-17(15)29-12-16(26)24-6-8-25(9-7-24)30(27,28)14-4-2-1-3-5-14/h1-5,10-11H,6-9,12H2.
What are the key properties of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone?
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone has a molecular weight of 479.93 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone is sourced from PubChem (CID 2102778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).