1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one

C20H23FN2O4S — CID 4117509

IUPAC1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one
SMILESCOc1ccc(S(=O)(=O)CCC(=O)N2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C20H23FN2O4S/c1-27-16-6-8-17(9-7-16)28(25,26)15-10-20(24)23-13-11-22(12-14-23)19-5-3-2-4-18(19)21/h2-9H,10-15H2,1H3
InChIKeyYXRGFOJIQKHTJW-UHFFFAOYSA-N
MW406.48 g/mol
LogP2.35
Rot. Bonds6

About 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one

1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one (PubChem CID 4117509) has the molecular formula C20H23FN2O4S and a molecular weight of 406.48 g/mol. Its IUPAC name is 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one.

Molecular Properties

Compound Name1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one
PubChem CID4117509
Molecular FormulaC20H23FN2O4S
Molecular Weight406.48 g/mol
Exact Mass406.14
IUPAC Name1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one
SMILESCOc1ccc(S(=O)(=O)CCC(=O)N2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C20H23FN2O4S/c1-27-16-6-8-17(9-7-16)28(25,26)15-10-20(24)23-13-11-22(12-14-23)19-5-3-2-4-18(19)21/h2-9H,10-15H2,1H3
InChIKeyYXRGFOJIQKHTJW-UHFFFAOYSA-N
XLogP2.35
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 4-[(4-phenyl-1-piperazinyl)sulfonyl]phenyl ether
CID 756017
N-(2-Methoxy-phenyl)-N-(2-oxo-2-piperidin-1-yl-ethyl)-benzenesulfonamide
CID 651524
2-[(4-fluorophenyl)sulfonyl]-N-(4-methoxyphenyl)acetamide
CID 1486369
2-[(3-Methoxyphenyl)thio]-1-(4-phenylpiperazino)ethan-1-one
CID 2810018
1-(4-Fluorophenyl)-4-{3-[(4-methoxyphenyl)sulfonyl]propanoyl}piperazine
CID 3355141
3-(4-Methoxybenzenesulfonyl)-1-[4-(4-nitrophenyl)piperazin-1-YL]propan-1-one
CID 24789921
Phenyl 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate
CID 25204713
4-Methoxy-N-{3-[4-(o-fluorophenyl)-piperazin-1-yl]-propyl}-benzenesulfonamide
CID 42388975
4-Methoxy-N-{3-[4-(p-fluorophenyl)-piperazin-1-yl]-propyl}-benzenesulfonamide
CID 42389467
4-Methoxy-N-{3-[4-(p-fluorophenyl)-piperazin-1-yl]-1-methyl-propyl}-benzenesulfonamide
CID 42635571
N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutyl-4-methoxybenzenesulfonamide
CID 89659420
N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutyl-4-(difluoromethoxy)benzenesulfonamide
CID 89701026

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one?
The IUPAC name of 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one (CID 4117509) is 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one.
What is the SMILES notation for 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one?
The canonical SMILES for 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one is COc1ccc(S(=O)(=O)CCC(=O)N2CCN(c3ccccc3F)CC2)cc1.
What is the InChIKey of 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one?
The InChIKey is YXRGFOJIQKHTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O4S/c1-27-16-6-8-17(9-7-16)28(25,26)15-10-20(24)23-13-11-22(12-14-23)19-5-3-2-4-18(19)21/h2-9H,10-15H2,1H3.
What are the key properties of 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one?
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one has a molecular weight of 406.48 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one is sourced from PubChem (CID 4117509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).