2-(4-chlorophenoxy)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]propan-1-one

C19H18ClF3N2O4S — CID 55344253

IUPAC2-(4-chlorophenoxy)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCC(Oc1ccc(Cl)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C19H18ClF3N2O4S/c1-12(29-14-4-2-13(20)3-5-14)19(26)24-8-10-25(11-9-24)30(27,28)16-7-6-15(21)17(22)18(16)23/h2-7,12H,8-11H2,1H3
InChIKeyUCOTXDQVNYGYJH-UHFFFAOYSA-N
MW462.88 g/mol
LogP3.06
Rot. Bonds5

About 2-(4-chlorophenoxy)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]propan-1-one

2-(4-chlorophenoxy)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]propan-1-one (PubChem CID 55344253) has the molecular formula C19H18ClF3N2O4S and a molecular weight of 462.88 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
PubChem CID55344253
Molecular FormulaC19H18ClF3N2O4S
Molecular Weight462.88 g/mol
Exact Mass462.06
IUPAC Name2-(4-chlorophenoxy)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCC(Oc1ccc(Cl)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C19H18ClF3N2O4S/c1-12(29-14-4-2-13(20)3-5-14)19(26)24-8-10-25(11-9-24)30(27,28)16-7-6-15(21)17(22)18(16)23/h2-7,12H,8-11H2,1H3
InChIKeyUCOTXDQVNYGYJH-UHFFFAOYSA-N
XLogP3.06
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.88
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(4-chlorophenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 2664094
1-(4-butylsulfonylpiperazin-1-yl)-2-(4-chlorophenoxy)propan-1-one
CID 108568862
2-(2-chlorophenoxy)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55575046
(2R)-2-(4-fluorophenoxy)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 8933880
ethyl 4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carboxylate
CID 26947786
tert-butyl 4-[2-(4-chlorophenoxy)propanoyl]piperazine-1-carboxylate
CID 42930469
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenoxy)propan-1-one
CID 46508723
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(3-methylphenoxy)propan-1-one
CID 18105488
(2R)-2-(4-chlorophenoxy)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one
CID 40697011
N,N-dimethyl-4-[2-(4-propan-2-ylphenoxy)propanoyl]piperazine-1-sulfonamide
CID 108568945
(2S)-2-(3-chlorophenoxy)-1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 25439683
1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-chlorophenoxy)propan-1-one
CID 108546756

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]propan-1-one?
The IUPAC name of 2-(4-chlorophenoxy)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]propan-1-one (CID 55344253) is 2-(4-chlorophenoxy)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 2-(4-chlorophenoxy)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]propan-1-one is CC(Oc1ccc(Cl)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1.
What is the InChIKey of 2-(4-chlorophenoxy)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]propan-1-one?
The InChIKey is UCOTXDQVNYGYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N2O4S/c1-12(29-14-4-2-13(20)3-5-14)19(26)24-8-10-25(11-9-24)30(27,28)16-7-6-15(21)17(22)18(16)23/h2-7,12H,8-11H2,1H3.
What are the key properties of 2-(4-chlorophenoxy)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]propan-1-one?
2-(4-chlorophenoxy)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]propan-1-one has a molecular weight of 462.88 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 55344253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).