2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]ethanone

C19H19ClF2N2O3S2 — CID 46797516

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESO=C(CSCc1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1
InChIInChI=1S/C19H19ClF2N2O3S2/c20-15-6-4-14(5-7-15)12-28-13-18(25)23-8-10-24(11-9-23)29(26,27)19-16(21)2-1-3-17(19)22/h1-7H,8-13H2
InChIKeyDUPUXRUVOBYTNU-UHFFFAOYSA-N
MW460.96 g/mol
LogP3.38
Rot. Bonds6

About 2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]ethanone

2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 46797516) has the molecular formula C19H19ClF2N2O3S2 and a molecular weight of 460.96 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID46797516
Molecular FormulaC19H19ClF2N2O3S2
Molecular Weight460.96 g/mol
Exact Mass460.05
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESO=C(CSCc1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1
InChIInChI=1S/C19H19ClF2N2O3S2/c20-15-6-4-14(5-7-15)12-28-13-18(25)23-8-10-24(11-9-23)29(26,27)19-16(21)2-1-3-17(19)22/h1-7H,8-13H2
InChIKeyDUPUXRUVOBYTNU-UHFFFAOYSA-N
XLogP3.38
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.96
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]ethanone with MolForge

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Related Compounds

1-(4-acetylpiperazin-1-yl)-2-[(4-chlorophenyl)methylsulfanyl]ethanone
CID 78760242
2-benzylsulfanyl-1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26570877
1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 9429043
1-[4-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 55588699
1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-(4-ethylphenoxy)ethanone
CID 38522553
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone
CID 2706297
2-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-N-(2-fluorophenyl)acetamide
CID 24536783
1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 38565278
2-[(4-chlorophenyl)methylsulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 112778818
1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(furan-2-ylmethylsulfanyl)ethanone
CID 78812589
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-piperidin-1-ylethanone
CID 838643
2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(4-methylbenzoyl)piperazin-1-yl]ethanone
CID 39566324

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]ethanone (CID 46797516) is 2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]ethanone is O=C(CSCc1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is DUPUXRUVOBYTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF2N2O3S2/c20-15-6-4-14(5-7-15)12-28-13-18(25)23-8-10-24(11-9-23)29(26,27)19-16(21)2-1-3-17(19)22/h1-7H,8-13H2.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]ethanone?
2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 460.96 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 46797516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).