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

C19H21FN2O3S — CID 6460643

IUPAC3-(benzenesulfonyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCS(=O)(=O)c1ccccc1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H21FN2O3S/c20-16-6-8-17(9-7-16)21-11-13-22(14-12-21)19(23)10-15-26(24,25)18-4-2-1-3-5-18/h1-9H,10-15H2
InChIKeyUIVNUQFGFKDZFX-UHFFFAOYSA-N
MW376.45 g/mol
LogP2.34
Rot. Bonds5

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

3-(benzenesulfonyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one (PubChem CID 6460643) has the molecular formula C19H21FN2O3S and a molecular weight of 376.45 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
PubChem CID6460643
Molecular FormulaC19H21FN2O3S
Molecular Weight376.45 g/mol
Exact Mass376.13
IUPAC Name3-(benzenesulfonyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCS(=O)(=O)c1ccccc1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H21FN2O3S/c20-16-6-8-17(9-7-16)21-11-13-22(14-12-21)19(23)10-15-26(24,25)18-4-2-1-3-5-18/h1-9H,10-15H2
InChIKeyUIVNUQFGFKDZFX-UHFFFAOYSA-N
XLogP2.34
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(benzenesulfonyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one (CID 6460643) is 3-(benzenesulfonyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(benzenesulfonyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(benzenesulfonyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one is O=C(CCS(=O)(=O)c1ccccc1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 3-(benzenesulfonyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one?
The InChIKey is UIVNUQFGFKDZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O3S/c20-16-6-8-17(9-7-16)21-11-13-22(14-12-21)19(23)10-15-26(24,25)18-4-2-1-3-5-18/h1-9H,10-15H2.
What are the key properties of 3-(benzenesulfonyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one?
3-(benzenesulfonyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one has a molecular weight of 376.45 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 6460643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).