2-(4-fluorophenyl)sulfanyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone

C19H21FN2O3S2 — CID 2629186

IUPAC2-(4-fluorophenyl)sulfanyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C19H21FN2O3S2/c1-15-2-8-18(9-3-15)27(24,25)22-12-10-21(11-13-22)19(23)14-26-17-6-4-16(20)5-7-17/h2-9H,10-14H2,1H3
InChIKeyDEFQDDQZCVFSGS-UHFFFAOYSA-N
MW408.52 g/mol
LogP2.76
Rot. Bonds5

About 2-(4-fluorophenyl)sulfanyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone

2-(4-fluorophenyl)sulfanyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 2629186) has the molecular formula C19H21FN2O3S2 and a molecular weight of 408.52 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfanyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfanyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID2629186
Molecular FormulaC19H21FN2O3S2
Molecular Weight408.52 g/mol
Exact Mass408.10
IUPAC Name2-(4-fluorophenyl)sulfanyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C19H21FN2O3S2/c1-15-2-8-18(9-3-15)27(24,25)22-12-10-21(11-13-22)19(23)14-26-17-6-4-16(20)5-7-17/h2-9H,10-14H2,1H3
InChIKeyDEFQDDQZCVFSGS-UHFFFAOYSA-N
XLogP2.76
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,4-Bis[(4-methylphenyl)sulfonyl]tetrahydropyrazine-2,5-dione
CID 285263
(2E)-3-(4-Fluorophenyl)-1-[4-[(4-methylphenyl)sulfonyl]-1-piperazinyl]-2-propen-1-one
CID 2634530
(E)-1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 71295891
1-[4-(Benzenesulfonyl)-1-piperazinyl]-2-[(4-fluorophenyl)thio]ethanone
CID 2080448
2-(4-Chlorophenyl)sulfanyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 2640428
1-[(4-fluorophenyl)sulfonyl]-4-[(2E)-3-phenylprop-2-enoyl]piperazine
CID 6258671
1-[4-(2,5-Dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylethanone
CID 7661857
[2-[4-(Benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 16495898
2-Benzylsulfanyl-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 16610169
1-[4-(Benzenesulfonyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 18105480
2-[Bis(4-fluorophenyl)methylsulfinyl]-1-(4-propylpiperazin-1-yl)ethanone
CID 134133535
1-(4-Ethylpiperazinyl)-2-(4-methylphenylthio)ethan-1-one
CID 977706

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfanyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(4-fluorophenyl)sulfanyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone (CID 2629186) is 2-(4-fluorophenyl)sulfanyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)sulfanyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenyl)sulfanyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone is Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 2-(4-fluorophenyl)sulfanyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is DEFQDDQZCVFSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O3S2/c1-15-2-8-18(9-3-15)27(24,25)22-12-10-21(11-13-22)19(23)14-26-17-6-4-16(20)5-7-17/h2-9H,10-14H2,1H3.
What are the key properties of 2-(4-fluorophenyl)sulfanyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
2-(4-fluorophenyl)sulfanyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 408.52 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfanyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 2629186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).