2-(3-chlorophenoxy)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone

C18H18ClFN2O4S — CID 7601296

IUPAC2-(3-chlorophenoxy)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESO=C(COc1cccc(Cl)c1)N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C18H18ClFN2O4S/c19-14-4-3-5-15(12-14)26-13-18(23)21-8-10-22(11-9-21)27(24,25)17-7-2-1-6-16(17)20/h1-7,12H,8-11,13H2
InChIKeyAEUBUXGCISYBHF-UHFFFAOYSA-N
MW412.87 g/mol
LogP2.39
Rot. Bonds5

About 2-(3-chlorophenoxy)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone

2-(3-chlorophenoxy)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 7601296) has the molecular formula C18H18ClFN2O4S and a molecular weight of 412.87 g/mol. Its IUPAC name is 2-(3-chlorophenoxy)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-chlorophenoxy)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID7601296
Molecular FormulaC18H18ClFN2O4S
Molecular Weight412.87 g/mol
Exact Mass412.07
IUPAC Name2-(3-chlorophenoxy)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESO=C(COc1cccc(Cl)c1)N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C18H18ClFN2O4S/c19-14-4-3-5-15(12-14)26-13-18(23)21-8-10-22(11-9-21)27(24,25)17-7-2-1-6-16(17)20/h1-7,12H,8-11,13H2
InChIKeyAEUBUXGCISYBHF-UHFFFAOYSA-N
XLogP2.39
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenoxy)-1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 27799783
3-(3-chlorophenoxy)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 39944808
1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methylsulfonylphenoxy)ethanone
CID 55403436
2-(2-ethoxyphenoxy)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 4812335
1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 24537678
1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 71904240
2-(3-chlorophenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26868336
2-phenoxy-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 4812262
3-[2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 46488193
[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-methylbenzoate
CID 9290494
2-(3-chloro-4-fluorophenoxy)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 55558781
(4-chloro-2-pyridinyl)-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 16560830

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenoxy)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(3-chlorophenoxy)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone (CID 7601296) is 2-(3-chlorophenoxy)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-chlorophenoxy)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-chlorophenoxy)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone is O=C(COc1cccc(Cl)c1)N1CCN(S(=O)(=O)c2ccccc2F)CC1.
What is the InChIKey of 2-(3-chlorophenoxy)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is AEUBUXGCISYBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN2O4S/c19-14-4-3-5-15(12-14)26-13-18(23)21-8-10-22(11-9-21)27(24,25)17-7-2-1-6-16(17)20/h1-7,12H,8-11,13H2.
What are the key properties of 2-(3-chlorophenoxy)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
2-(3-chlorophenoxy)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 412.87 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenoxy)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 7601296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).