1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one

C22H26N2O4S — CID 3243603

IUPAC1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
SMILESCC(=O)c1ccc(N2CCN(C(=O)CCS(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C22H26N2O4S/c1-17-3-9-21(10-4-17)29(27,28)16-11-22(26)24-14-12-23(13-15-24)20-7-5-19(6-8-20)18(2)25/h3-10H,11-16H2,1-2H3
InChIKeyRHIFPZKDQWGDSG-UHFFFAOYSA-N
MW414.53 g/mol
LogP2.71
Rot. Bonds6

About 1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one

1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one (PubChem CID 3243603) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is 1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one.

Molecular Properties

Compound Name1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
PubChem CID3243603
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
SMILESCC(=O)c1ccc(N2CCN(C(=O)CCS(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C22H26N2O4S/c1-17-3-9-21(10-4-17)29(27,28)16-11-22(26)24-14-12-23(13-15-24)20-7-5-19(6-8-20)18(2)25/h3-10H,11-16H2,1-2H3
InChIKeyRHIFPZKDQWGDSG-UHFFFAOYSA-N
XLogP2.71
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.71
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)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one?
The IUPAC name of 1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one (CID 3243603) is 1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one.
What is the SMILES notation for 1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one?
The canonical SMILES for 1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one is CC(=O)c1ccc(N2CCN(C(=O)CCS(=O)(=O)c3ccc(C)cc3)CC2)cc1.
What is the InChIKey of 1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one?
The InChIKey is RHIFPZKDQWGDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-17-3-9-21(10-4-17)29(27,28)16-11-22(26)24-14-12-23(13-15-24)20-7-5-19(6-8-20)18(2)25/h3-10H,11-16H2,1-2H3.
What are the key properties of 1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one?
1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one has a molecular weight of 414.53 g/mol, XLogP of 2.71, 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)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one is sourced from PubChem (CID 3243603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).