3-(2-fluorophenyl)-1-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one

C20H23FN2O3S — CID 110603278

IUPAC3-(2-fluorophenyl)-1-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCc1ccccc1S(=O)(=O)N1CCN(C(=O)CCc2ccccc2F)CC1
InChIInChI=1S/C20H23FN2O3S/c1-16-6-2-5-9-19(16)27(25,26)23-14-12-22(13-15-23)20(24)11-10-17-7-3-4-8-18(17)21/h2-9H,10-15H2,1H3
InChIKeyRJFGQGARLFVDQR-UHFFFAOYSA-N
MW390.48 g/mol
LogP2.60
Rot. Bonds5

About 3-(2-fluorophenyl)-1-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one

3-(2-fluorophenyl)-1-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one (PubChem CID 110603278) has the molecular formula C20H23FN2O3S and a molecular weight of 390.48 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-1-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-fluorophenyl)-1-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
PubChem CID110603278
Molecular FormulaC20H23FN2O3S
Molecular Weight390.48 g/mol
Exact Mass390.14
IUPAC Name3-(2-fluorophenyl)-1-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCc1ccccc1S(=O)(=O)N1CCN(C(=O)CCc2ccccc2F)CC1
InChIInChI=1S/C20H23FN2O3S/c1-16-6-2-5-9-19(16)27(25,26)23-14-12-22(13-15-23)20(24)11-10-17-7-3-4-8-18(17)21/h2-9H,10-15H2,1H3
InChIKeyRJFGQGARLFVDQR-UHFFFAOYSA-N
XLogP2.60
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 9429043
1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 9371091
1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 9429270
3-(2-fluorophenyl)-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 9429151
1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-3-(2-fluorophenyl)propan-1-one
CID 110799513
3-(2-fluorophenyl)-1-[4-(3-methylsulfonylpropanoyl)piperazin-1-yl]propan-1-one
CID 110611427
2-(2-fluorophenyl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26203624
4-[3-(2-fluorophenyl)propanoyl]-N,N-dimethylpiperazine-1-carboxamide
CID 110421664
1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 71904240
1-[4-[3-(2-fluorophenyl)propanoyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 55802493
1-(2-methylphenyl)sulfonylaziridine
CID 22214975
1-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 110804143

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-1-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one?
The IUPAC name of 3-(2-fluorophenyl)-1-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one (CID 110603278) is 3-(2-fluorophenyl)-1-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-fluorophenyl)-1-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-fluorophenyl)-1-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one is Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCc2ccccc2F)CC1.
What is the InChIKey of 3-(2-fluorophenyl)-1-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one?
The InChIKey is RJFGQGARLFVDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O3S/c1-16-6-2-5-9-19(16)27(25,26)23-14-12-22(13-15-23)20(24)11-10-17-7-3-4-8-18(17)21/h2-9H,10-15H2,1H3.
What are the key properties of 3-(2-fluorophenyl)-1-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one?
3-(2-fluorophenyl)-1-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one has a molecular weight of 390.48 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-1-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 110603278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).