1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone

C20H21FN2O4S2 — CID 4797884

IUPAC1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CSc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C20H21FN2O4S2/c1-15(24)16-2-8-19(9-3-16)29(26,27)23-12-10-22(11-13-23)20(25)14-28-18-6-4-17(21)5-7-18/h2-9H,10-14H2,1H3
InChIKeyUCPNXUIMAMPYIN-UHFFFAOYSA-N
MW436.53 g/mol
LogP2.65
Rot. Bonds6

About 1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone

1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone (PubChem CID 4797884) has the molecular formula C20H21FN2O4S2 and a molecular weight of 436.53 g/mol. Its IUPAC name is 1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone
PubChem CID4797884
Molecular FormulaC20H21FN2O4S2
Molecular Weight436.53 g/mol
Exact Mass436.09
IUPAC Name1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CSc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C20H21FN2O4S2/c1-15(24)16-2-8-19(9-3-16)29(26,27)23-12-10-22(11-13-23)20(25)14-28-18-6-4-17(21)5-7-18/h2-9H,10-14H2,1H3
InChIKeyUCPNXUIMAMPYIN-UHFFFAOYSA-N
XLogP2.65
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone?
The IUPAC name of 1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone (CID 4797884) is 1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone.
What is the SMILES notation for 1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone?
The canonical SMILES for 1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone is CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CSc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone?
The InChIKey is UCPNXUIMAMPYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O4S2/c1-15(24)16-2-8-19(9-3-16)29(26,27)23-12-10-22(11-13-23)20(25)14-28-18-6-4-17(21)5-7-18/h2-9H,10-14H2,1H3.
What are the key properties of 1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone?
1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone has a molecular weight of 436.53 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone is sourced from PubChem (CID 4797884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).