1-[2-fluoro-6-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]phenyl]ethanone

C20H21FN2O4S — CID 133314802

IUPAC1-[2-fluoro-6-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1c(F)cccc1N1CCN(C(=O)c2cccc(S(C)(=O)=O)c2)CC1
InChIInChI=1S/C20H21FN2O4S/c1-14(24)19-17(21)7-4-8-18(19)22-9-11-23(12-10-22)20(25)15-5-3-6-16(13-15)28(2,26)27/h3-8,13H,9-12H2,1-2H3
InChIKeyGNSABDYCVJEAJT-UHFFFAOYSA-N
MW404.46 g/mol
LogP2.39
Rot. Bonds4

About 1-[2-fluoro-6-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]phenyl]ethanone

1-[2-fluoro-6-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]phenyl]ethanone (PubChem CID 133314802) has the molecular formula C20H21FN2O4S and a molecular weight of 404.46 g/mol. Its IUPAC name is 1-[2-fluoro-6-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-fluoro-6-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]phenyl]ethanone
PubChem CID133314802
Molecular FormulaC20H21FN2O4S
Molecular Weight404.46 g/mol
Exact Mass404.12
IUPAC Name1-[2-fluoro-6-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1c(F)cccc1N1CCN(C(=O)c2cccc(S(C)(=O)=O)c2)CC1
InChIInChI=1S/C20H21FN2O4S/c1-14(24)19-17(21)7-4-8-18(19)22-9-11-23(12-10-22)20(25)15-5-3-6-16(13-15)28(2,26)27/h3-8,13H,9-12H2,1-2H3
InChIKeyGNSABDYCVJEAJT-UHFFFAOYSA-N
XLogP2.39
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[2-fluoro-6-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(2-methoxyphenyl)piperazin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 26534443
3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 26590767
(2,6-difluorophenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)-1,4-diazepan-1-yl]methanone
CID 4545352
1-[2-fluoro-6-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]phenyl]ethanone
CID 60521453
1-[4-(2-acetyl-3-fluorophenyl)piperazin-1-yl]propan-1-one
CID 133285215
[4-(2-fluorophenyl)piperazin-1-yl]-[3-(methylsulfonylmethyl)phenyl]methanone
CID 34229440
1-(3-methylsulfonylbenzoyl)piperidin-4-one
CID 22397490
methane;(3-methylsulfonylphenyl)-morpholin-4-ylmethanone
CID 144625239
1-[3-fluoro-4-[4-(3-morpholin-4-ylsulfonylbenzoyl)piperazin-1-yl]phenyl]ethanone
CID 16574376
N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-methylsulfonylbenzamide
CID 57327123
[4-(2,2-dimethylpropyl)piperazin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 110313619
1-(2-fluoro-6-thiomorpholin-4-ylphenyl)ethanone
CID 28787522

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-6-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[2-fluoro-6-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]phenyl]ethanone (CID 133314802) is 1-[2-fluoro-6-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[2-fluoro-6-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[2-fluoro-6-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]phenyl]ethanone is CC(=O)c1c(F)cccc1N1CCN(C(=O)c2cccc(S(C)(=O)=O)c2)CC1.
What is the InChIKey of 1-[2-fluoro-6-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]phenyl]ethanone?
The InChIKey is GNSABDYCVJEAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O4S/c1-14(24)19-17(21)7-4-8-18(19)22-9-11-23(12-10-22)20(25)15-5-3-6-16(13-15)28(2,26)27/h3-8,13H,9-12H2,1-2H3.
What are the key properties of 1-[2-fluoro-6-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]phenyl]ethanone?
1-[2-fluoro-6-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]phenyl]ethanone has a molecular weight of 404.46 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-6-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 133314802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).