(E)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one

C20H21FN2O3S — CID 6214204

IUPAC(E)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1
InChIInChI=1S/C20H21FN2O3S/c1-16-6-8-17(9-7-16)10-11-20(24)22-12-14-23(15-13-22)27(25,26)19-5-3-2-4-18(19)21/h2-11H,12-15H2,1H3/b11-10+
InChIKeyWWLWJXHGDLKENF-ZHACJKMWSA-N
MW388.46 g/mol
LogP2.68
Rot. Bonds4

About (E)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one

(E)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one (PubChem CID 6214204) has the molecular formula C20H21FN2O3S and a molecular weight of 388.46 g/mol. Its IUPAC name is (E)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
PubChem CID6214204
Molecular FormulaC20H21FN2O3S
Molecular Weight388.46 g/mol
Exact Mass388.13
IUPAC Name(E)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1
InChIInChI=1S/C20H21FN2O3S/c1-16-6-8-17(9-7-16)10-11-20(24)22-12-14-23(15-13-22)27(25,26)19-5-3-2-4-18(19)21/h2-11H,12-15H2,1H3/b11-10+
InChIKeyWWLWJXHGDLKENF-ZHACJKMWSA-N
XLogP2.68
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 8925260
(E)-3-(3-fluorophenyl)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 6214197
(E)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 26869931
(E)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6214196
(E)-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-phenylprop-2-en-1-one
CID 7958565
(E)-3-(4-chlorophenyl)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 27676791
3-(3-methylphenyl)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 85457947
(E)-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-ethylphenyl)prop-2-en-1-one
CID 9156812
(E)-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 24559695
[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-methylbenzoate
CID 9018141
ethyl 1-ethyl-4-[(E)-3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate
CID 41499226
(E)-3-(4-chlorophenyl)-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 60591834

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one (CID 6214204) is (E)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one is Cc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1.
What is the InChIKey of (E)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is WWLWJXHGDLKENF-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H21FN2O3S/c1-16-6-8-17(9-7-16)10-11-20(24)22-12-14-23(15-13-22)27(25,26)19-5-3-2-4-18(19)21/h2-11H,12-15H2,1H3/b11-10+.
What are the key properties of (E)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one?
(E)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 388.46 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 6214204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).