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

C20H21FN2O3S2 — CID 8925260

IUPAC(E)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCSc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1
InChIInChI=1S/C20H21FN2O3S2/c1-27-17-9-6-16(7-10-17)8-11-20(24)22-12-14-23(15-13-22)28(25,26)19-5-3-2-4-18(19)21/h2-11H,12-15H2,1H3/b11-8+
InChIKeyWSXSTTRMGAXSAO-DHZHZOJOSA-N
MW420.53 g/mol
LogP3.09
Rot. Bonds5

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

(E)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one (PubChem CID 8925260) has the molecular formula C20H21FN2O3S2 and a molecular weight of 420.53 g/mol. Its IUPAC name is (E)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
PubChem CID8925260
Molecular FormulaC20H21FN2O3S2
Molecular Weight420.53 g/mol
Exact Mass420.10
IUPAC Name(E)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCSc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1
InChIInChI=1S/C20H21FN2O3S2/c1-27-17-9-6-16(7-10-17)8-11-20(24)22-12-14-23(15-13-22)28(25,26)19-5-3-2-4-18(19)21/h2-11H,12-15H2,1H3/b11-8+
InChIKeyWSXSTTRMGAXSAO-DHZHZOJOSA-N
XLogP3.09
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methylphenyl)prop-2-en-1-one
CID 6214204
(E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 8924675
(E)-3-(3-fluorophenyl)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 6214197
(E)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6214196
1-(4-acetylpiperazin-1-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 154772812
(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
(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-bromophenyl)sulfanyl-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 4816176
(E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 2399633
ethyl 1-ethyl-4-[(E)-3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxoprop-1-enyl]-2,5-dimethylpyrrole-3-carboxylate
CID 41499226

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one (CID 8925260) is (E)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one is CSc1ccc(/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-methylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is WSXSTTRMGAXSAO-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H21FN2O3S2/c1-27-17-9-6-16(7-10-17)8-11-20(24)22-12-14-23(15-13-22)28(25,26)19-5-3-2-4-18(19)21/h2-11H,12-15H2,1H3/b11-8+.
What are the key properties of (E)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
(E)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 420.53 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 (E)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 8925260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).