2-(2-chloro-5-methylphenoxy)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one

C20H22ClFN2O4S — CID 55792514

IUPAC2-(2-chloro-5-methylphenoxy)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCc1ccc(Cl)c(OC(C)C(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c1
InChIInChI=1S/C20H22ClFN2O4S/c1-14-6-7-18(21)19(12-14)28-15(2)20(25)23-8-10-24(11-9-23)29(26,27)17-5-3-4-16(22)13-17/h3-7,12-13,15H,8-11H2,1-2H3
InChIKeyJMIYVNJIDDRULN-UHFFFAOYSA-N
MW440.92 g/mol
LogP3.09
Rot. Bonds5

About 2-(2-chloro-5-methylphenoxy)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one

2-(2-chloro-5-methylphenoxy)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one (PubChem CID 55792514) has the molecular formula C20H22ClFN2O4S and a molecular weight of 440.92 g/mol. Its IUPAC name is 2-(2-chloro-5-methylphenoxy)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(2-chloro-5-methylphenoxy)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
PubChem CID55792514
Molecular FormulaC20H22ClFN2O4S
Molecular Weight440.92 g/mol
Exact Mass440.10
IUPAC Name2-(2-chloro-5-methylphenoxy)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCc1ccc(Cl)c(OC(C)C(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c1
InChIInChI=1S/C20H22ClFN2O4S/c1-14-6-7-18(21)19(12-14)28-15(2)20(25)23-8-10-24(11-9-23)29(26,27)17-5-3-4-16(22)13-17/h3-7,12-13,15H,8-11H2,1-2H3
InChIKeyJMIYVNJIDDRULN-UHFFFAOYSA-N
XLogP3.09
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.92
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(2-chloro-5-methylphenoxy)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one 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

(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one
CID 51545756
(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one
CID 26201301
2-(2-chlorophenoxy)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55575046
(2S)-2-(3-chlorophenoxy)-1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 25439683
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(3-methylphenoxy)propan-1-one
CID 18105488
2-(2,5-dimethylphenoxy)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9094602
(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-bromo-2-chlorophenoxy)propan-1-one
CID 26542842
(2S)-1-(4-aminopiperidin-1-yl)-2-(2-chloro-5-methylphenoxy)propan-1-one
CID 39416084
1-(4-aminopiperidin-1-yl)-2-(2-chloro-5-methylphenoxy)propan-1-one
CID 119376206
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 7769572
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-(3-fluorophenoxy)propan-1-one
CID 167931457
2-[4-[(2R)-2-(2-chloro-5-methylphenoxy)propanoyl]piperazin-1-yl]acetonitrile
CID 95981302

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-methylphenoxy)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one?
The IUPAC name of 2-(2-chloro-5-methylphenoxy)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one (CID 55792514) is 2-(2-chloro-5-methylphenoxy)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-(2-chloro-5-methylphenoxy)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 2-(2-chloro-5-methylphenoxy)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one is Cc1ccc(Cl)c(OC(C)C(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c1.
What is the InChIKey of 2-(2-chloro-5-methylphenoxy)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one?
The InChIKey is JMIYVNJIDDRULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN2O4S/c1-14-6-7-18(21)19(12-14)28-15(2)20(25)23-8-10-24(11-9-23)29(26,27)17-5-3-4-16(22)13-17/h3-7,12-13,15H,8-11H2,1-2H3.
What are the key properties of 2-(2-chloro-5-methylphenoxy)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one?
2-(2-chloro-5-methylphenoxy)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one has a molecular weight of 440.92 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-methylphenoxy)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 55792514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).