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

C19H21FN2O3S2 — CID 16610169

IUPAC2-benzylsulfanyl-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESO=C(CSCc1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C19H21FN2O3S2/c20-17-6-8-18(9-7-17)27(24,25)22-12-10-21(11-13-22)19(23)15-26-14-16-4-2-1-3-5-16/h1-9H,10-15H2
InChIKeyQGVWDBZZUYLCDC-UHFFFAOYSA-N
MW408.52 g/mol
LogP2.59
Rot. Bonds6

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

2-benzylsulfanyl-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 16610169) has the molecular formula C19H21FN2O3S2 and a molecular weight of 408.52 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-benzylsulfanyl-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID16610169
Molecular FormulaC19H21FN2O3S2
Molecular Weight408.52 g/mol
Exact Mass408.10
IUPAC Name2-benzylsulfanyl-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESO=C(CSCc1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C19H21FN2O3S2/c20-17-6-8-18(9-7-17)27(24,25)22-12-10-21(11-13-22)19(23)15-26-14-16-4-2-1-3-5-16/h1-9H,10-15H2
InChIKeyQGVWDBZZUYLCDC-UHFFFAOYSA-N
XLogP2.59
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-benzylsulfanyl-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone (CID 16610169) is 2-benzylsulfanyl-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-benzylsulfanyl-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-benzylsulfanyl-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone is O=C(CSCc1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-benzylsulfanyl-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is QGVWDBZZUYLCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O3S2/c20-17-6-8-18(9-7-17)27(24,25)22-12-10-21(11-13-22)19(23)15-26-14-16-4-2-1-3-5-16/h1-9H,10-15H2.
What are the key properties of 2-benzylsulfanyl-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
2-benzylsulfanyl-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 408.52 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 16610169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).