1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-(benzenesulfonyl)propan-1-one

C21H23FN2O4S — CID 24637955

IUPAC1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-(benzenesulfonyl)propan-1-one
SMILESCC(=O)c1ccc(N2CCN(C(=O)CCS(=O)(=O)c3ccccc3)CC2)c(F)c1
InChIInChI=1S/C21H23FN2O4S/c1-16(25)17-7-8-20(19(22)15-17)23-10-12-24(13-11-23)21(26)9-14-29(27,28)18-5-3-2-4-6-18/h2-8,15H,9-14H2,1H3
InChIKeyVPGSMPIRLNJXEI-UHFFFAOYSA-N
MW418.49 g/mol
LogP2.54
Rot. Bonds6

About 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-(benzenesulfonyl)propan-1-one

1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-(benzenesulfonyl)propan-1-one (PubChem CID 24637955) has the molecular formula C21H23FN2O4S and a molecular weight of 418.49 g/mol. Its IUPAC name is 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-(benzenesulfonyl)propan-1-one.

Molecular Properties

Compound Name1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-(benzenesulfonyl)propan-1-one
PubChem CID24637955
Molecular FormulaC21H23FN2O4S
Molecular Weight418.49 g/mol
Exact Mass418.14
IUPAC Name1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-(benzenesulfonyl)propan-1-one
SMILESCC(=O)c1ccc(N2CCN(C(=O)CCS(=O)(=O)c3ccccc3)CC2)c(F)c1
InChIInChI=1S/C21H23FN2O4S/c1-16(25)17-7-8-20(19(22)15-17)23-10-12-24(13-11-23)21(26)9-14-29(27,28)18-5-3-2-4-6-18/h2-8,15H,9-14H2,1H3
InChIKeyVPGSMPIRLNJXEI-UHFFFAOYSA-N
XLogP2.54
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-(benzenesulfonyl)propan-1-one?
The IUPAC name of 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-(benzenesulfonyl)propan-1-one (CID 24637955) is 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-(benzenesulfonyl)propan-1-one.
What is the SMILES notation for 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-(benzenesulfonyl)propan-1-one?
The canonical SMILES for 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-(benzenesulfonyl)propan-1-one is CC(=O)c1ccc(N2CCN(C(=O)CCS(=O)(=O)c3ccccc3)CC2)c(F)c1.
What is the InChIKey of 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-(benzenesulfonyl)propan-1-one?
The InChIKey is VPGSMPIRLNJXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O4S/c1-16(25)17-7-8-20(19(22)15-17)23-10-12-24(13-11-23)21(26)9-14-29(27,28)18-5-3-2-4-6-18/h2-8,15H,9-14H2,1H3.
What are the key properties of 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-(benzenesulfonyl)propan-1-one?
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-(benzenesulfonyl)propan-1-one has a molecular weight of 418.49 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-(benzenesulfonyl)propan-1-one is sourced from PubChem (CID 24637955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).