(E)-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one

C21H20ClF3N2O4S — CID 55341587

IUPAC(E)-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccccc1/C=C/C(=O)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C21H20ClF3N2O4S/c1-31-18-5-3-2-4-15(18)6-9-20(28)26-10-12-27(13-11-26)32(29,30)19-14-16(21(23,24)25)7-8-17(19)22/h2-9,14H,10-13H2,1H3/b9-6+
InChIKeyNVXUFHAHGJTVGW-RMKNXTFCSA-N
MW488.92 g/mol
LogP3.91
Rot. Bonds5

About (E)-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one

(E)-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one (PubChem CID 55341587) has the molecular formula C21H20ClF3N2O4S and a molecular weight of 488.92 g/mol. Its IUPAC name is (E)-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
PubChem CID55341587
Molecular FormulaC21H20ClF3N2O4S
Molecular Weight488.92 g/mol
Exact Mass488.08
IUPAC Name(E)-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccccc1/C=C/C(=O)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C21H20ClF3N2O4S/c1-31-18-5-3-2-4-15(18)6-9-20(28)26-10-12-27(13-11-26)32(29,30)19-14-16(21(23,24)25)7-8-17(19)22/h2-9,14H,10-13H2,1H3/b9-6+
InChIKeyNVXUFHAHGJTVGW-RMKNXTFCSA-N
XLogP3.91
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.92
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-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

1-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 4881951
(E)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 46559839
[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 27562671
(2R)-2-amino-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 119265739
3-(2-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2929140
[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-piperidin-1-ylmethanone
CID 24622280
1-(azepan-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 4506724
(E)-3-(2,3-dimethoxyphenyl)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 17488102
2-[4-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 24679935
1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-(2-ethoxyphenyl)piperazine
CID 4993923
[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-morpholin-4-ylmethanone
CID 24603010
1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine chloride
CID 53351945

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one (CID 55341587) is (E)-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one is COc1ccccc1/C=C/C(=O)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1.
What is the InChIKey of (E)-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one?
The InChIKey is NVXUFHAHGJTVGW-RMKNXTFCSA-N. The full InChI is InChI=1S/C21H20ClF3N2O4S/c1-31-18-5-3-2-4-15(18)6-9-20(28)26-10-12-27(13-11-26)32(29,30)19-14-16(21(23,24)25)7-8-17(19)22/h2-9,14H,10-13H2,1H3/b9-6+.
What are the key properties of (E)-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one?
(E)-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one has a molecular weight of 488.92 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 55341587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).