1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(furan-2-ylmethylsulfanyl)ethanone

C17H18ClFN2O4S2 — CID 78812589

IUPAC1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(furan-2-ylmethylsulfanyl)ethanone
SMILESO=C(CSCc1ccco1)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C17H18ClFN2O4S2/c18-15-10-14(3-4-16(15)19)27(23,24)21-7-5-20(6-8-21)17(22)12-26-11-13-2-1-9-25-13/h1-4,9-10H,5-8,11-12H2
InChIKeyYEEOHZZDHMXXBS-UHFFFAOYSA-N
MW432.93 g/mol
LogP2.84
Rot. Bonds6

About 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(furan-2-ylmethylsulfanyl)ethanone

1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(furan-2-ylmethylsulfanyl)ethanone (PubChem CID 78812589) has the molecular formula C17H18ClFN2O4S2 and a molecular weight of 432.93 g/mol. Its IUPAC name is 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(furan-2-ylmethylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(furan-2-ylmethylsulfanyl)ethanone
PubChem CID78812589
Molecular FormulaC17H18ClFN2O4S2
Molecular Weight432.93 g/mol
Exact Mass432.04
IUPAC Name1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(furan-2-ylmethylsulfanyl)ethanone
SMILESO=C(CSCc1ccco1)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C17H18ClFN2O4S2/c18-15-10-14(3-4-16(15)19)27(23,24)21-7-5-20(6-8-21)17(22)12-26-11-13-2-1-9-25-13/h1-4,9-10H,5-8,11-12H2
InChIKeyYEEOHZZDHMXXBS-UHFFFAOYSA-N
XLogP2.84
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)propan-1-one
CID 17459924
1-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-(furan-2-yl)propan-1-one
CID 24517548
2-(4-bromophenyl)sulfanyl-1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 16564463
1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-phenylbutan-1-one
CID 55704573
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone
CID 2706297
1-(3,4-difluorophenyl)sulfonyl-4-(furan-2-ylmethyl)piperazine
CID 17374335
ethyl 4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carboxylate
CID 3871866
2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 34122078
2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 46797516
1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one
CID 26369913
1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-[(1R)-cyclopent-2-en-1-yl]ethanone
CID 9224142
1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-cyclopent-2-en-1-ylethanone
CID 51201213

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(furan-2-ylmethylsulfanyl)ethanone?
The IUPAC name of 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(furan-2-ylmethylsulfanyl)ethanone (CID 78812589) is 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(furan-2-ylmethylsulfanyl)ethanone.
What is the SMILES notation for 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(furan-2-ylmethylsulfanyl)ethanone?
The canonical SMILES for 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(furan-2-ylmethylsulfanyl)ethanone is O=C(CSCc1ccco1)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(furan-2-ylmethylsulfanyl)ethanone?
The InChIKey is YEEOHZZDHMXXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN2O4S2/c18-15-10-14(3-4-16(15)19)27(23,24)21-7-5-20(6-8-21)17(22)12-26-11-13-2-1-9-25-13/h1-4,9-10H,5-8,11-12H2.
What are the key properties of 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(furan-2-ylmethylsulfanyl)ethanone?
1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(furan-2-ylmethylsulfanyl)ethanone has a molecular weight of 432.93 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(furan-2-ylmethylsulfanyl)ethanone is sourced from PubChem (CID 78812589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).