1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-3-phenoxypropan-1-one

C21H26N2O4S — CID 108569435

IUPAC1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-3-phenoxypropan-1-one
SMILESCCc1ccc(S(=O)(=O)N2CCN(C(=O)CCOc3ccccc3)CC2)cc1
InChIInChI=1S/C21H26N2O4S/c1-2-18-8-10-20(11-9-18)28(25,26)23-15-13-22(14-16-23)21(24)12-17-27-19-6-4-3-5-7-19/h3-11H,2,12-17H2,1H3
InChIKeyPSWLWYWUGNKGRE-UHFFFAOYSA-N
MW402.52 g/mol
LogP2.55
Rot. Bonds7

About 1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-3-phenoxypropan-1-one

1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-3-phenoxypropan-1-one (PubChem CID 108569435) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is 1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-3-phenoxypropan-1-one.

Molecular Properties

Compound Name1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-3-phenoxypropan-1-one
PubChem CID108569435
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-3-phenoxypropan-1-one
SMILESCCc1ccc(S(=O)(=O)N2CCN(C(=O)CCOc3ccccc3)CC2)cc1
InChIInChI=1S/C21H26N2O4S/c1-2-18-8-10-20(11-9-18)28(25,26)23-15-13-22(14-16-23)21(24)12-17-27-19-6-4-3-5-7-19/h3-11H,2,12-17H2,1H3
InChIKeyPSWLWYWUGNKGRE-UHFFFAOYSA-N
XLogP2.55
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-3-phenoxypropanamide
CID 108561671
4-ethyl-N-[1-(3-phenoxypropanoyl)piperidin-4-yl]benzenesulfonamide
CID 108565892
3-(4-chlorophenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55704533
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-hydroxyphenoxy)propan-1-one
CID 4741575
4-(3-phenoxypropanoyl)piperazine-1-sulfonamide
CID 61129937
1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenoxy)propan-1-one
CID 8924595
4-phenoxy-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-1-one
CID 55337887
3-phenoxy-1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 110817115
2-(4-ethylphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 8924861
1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-2-methoxyethanone
CID 108569952
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(4-tert-butylphenoxy)butan-1-one
CID 16550663
3-(diethylamino)-1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 110422421

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-3-phenoxypropan-1-one?
The IUPAC name of 1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-3-phenoxypropan-1-one (CID 108569435) is 1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-3-phenoxypropan-1-one.
What is the SMILES notation for 1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-3-phenoxypropan-1-one?
The canonical SMILES for 1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-3-phenoxypropan-1-one is CCc1ccc(S(=O)(=O)N2CCN(C(=O)CCOc3ccccc3)CC2)cc1.
What is the InChIKey of 1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-3-phenoxypropan-1-one?
The InChIKey is PSWLWYWUGNKGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-2-18-8-10-20(11-9-18)28(25,26)23-15-13-22(14-16-23)21(24)12-17-27-19-6-4-3-5-7-19/h3-11H,2,12-17H2,1H3.
What are the key properties of 1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-3-phenoxypropan-1-one?
1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-3-phenoxypropan-1-one has a molecular weight of 402.52 g/mol, XLogP of 2.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-3-phenoxypropan-1-one is sourced from PubChem (CID 108569435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).