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

C21H25FN2O3S — CID 9429037

IUPAC3-(4-ethylphenyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCCc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cc1
InChIInChI=1S/C21H25FN2O3S/c1-2-17-6-8-18(9-7-17)10-11-21(25)23-12-14-24(15-13-23)28(26,27)20-5-3-4-19(22)16-20/h3-9,16H,2,10-15H2,1H3
InChIKeyHYGKVFCEETZHCD-UHFFFAOYSA-N
MW404.51 g/mol
LogP2.85
Rot. Bonds6

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

3-(4-ethylphenyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one (PubChem CID 9429037) has the molecular formula C21H25FN2O3S and a molecular weight of 404.51 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-ethylphenyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
PubChem CID9429037
Molecular FormulaC21H25FN2O3S
Molecular Weight404.51 g/mol
Exact Mass404.16
IUPAC Name3-(4-ethylphenyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCCc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cc1
InChIInChI=1S/C21H25FN2O3S/c1-2-17-6-8-18(9-7-17)10-11-21(25)23-12-14-24(15-13-23)28(26,27)20-5-3-4-19(22)16-20/h3-9,16H,2,10-15H2,1H3
InChIKeyHYGKVFCEETZHCD-UHFFFAOYSA-N
XLogP2.85
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-ethylphenyl)propan-1-one
CID 24635421
3-(4-fluorophenyl)-1-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 110421823
3-(3-fluorophenyl)-1-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 110604614
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 78781800
3-(4-fluorophenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 30709315
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-phenylbutane-1,4-dione
CID 4820420
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 8574219
1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-3-(4-ethylphenyl)propan-1-one
CID 9429456
1-(4-bromophenyl)-4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
CID 26558603
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 9369904
2-(azocan-1-yl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 8679846
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one
CID 24687869

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one?
The IUPAC name of 3-(4-ethylphenyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one (CID 9429037) is 3-(4-ethylphenyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-ethylphenyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-ethylphenyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one is CCc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cc1.
What is the InChIKey of 3-(4-ethylphenyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one?
The InChIKey is HYGKVFCEETZHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O3S/c1-2-17-6-8-18(9-7-17)10-11-21(25)23-12-14-24(15-13-23)28(26,27)20-5-3-4-19(22)16-20/h3-9,16H,2,10-15H2,1H3.
What are the key properties of 3-(4-ethylphenyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one?
3-(4-ethylphenyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one has a molecular weight of 404.51 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 9429037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).