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

C20H21FN2O4S — CID 71295910

IUPAC(E)-3-(4-fluorophenyl)-1-[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESCOc1cccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C20H21FN2O4S/c1-27-18-3-2-4-19(15-18)28(25,26)23-13-11-22(12-14-23)20(24)10-7-16-5-8-17(21)9-6-16/h2-10,15H,11-14H2,1H3/b10-7+
InChIKeyVFTTWEJHSWQPHJ-JXMROGBWSA-N
MW404.46 g/mol
LogP2.38
Rot. Bonds5

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

(E)-3-(4-fluorophenyl)-1-[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 71295910) has the molecular formula C20H21FN2O4S and a molecular weight of 404.46 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-1-[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-1-[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
PubChem CID71295910
Molecular FormulaC20H21FN2O4S
Molecular Weight404.46 g/mol
Exact Mass404.12
IUPAC Name(E)-3-(4-fluorophenyl)-1-[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESCOc1cccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C20H21FN2O4S/c1-27-18-3-2-4-19(15-18)28(25,26)23-13-11-22(12-14-23)20(24)10-7-16-5-8-17(21)9-6-16/h2-10,15H,11-14H2,1H3/b10-7+
InChIKeyVFTTWEJHSWQPHJ-JXMROGBWSA-N
XLogP2.38
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.38
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

1-[4-(2-Fluorophenyl)sulfonylpiperazin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 2576575
2-Methoxy-5,N-dimethyl-N-[2-(4-methyl-piperazin-1-yl)-2-oxo-ethyl]-benzenesulfonamide
CID 1095811
1-{3-[4-Methoxy-3-(1-piperidinylsulfonyl)phenyl]acryloyl}-4-methylpiperazine
CID 1191208
4-methoxy-N,3-dimethyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 1243945
(E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 6215456
1-(3-Fluoro-4-methoxy-benzenesulfonyl)-4-((E)-3-phenyl-allyl)-piperazine
CID 6501571
1-[4-(3-Fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-methylphenoxy)butan-1-one
CID 9369504
(E)-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 16301671
(E)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 16309532
1-[4-(2-Fluorophenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one
CID 8838555
1-(3-Fluorobenzyl)-4-[(4-methoxyphenyl)sulfonyl]piperazine
CID 1122459
(E)-3-(4-fluorophenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 2671117

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-1-[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-fluorophenyl)-1-[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one (CID 71295910) is (E)-3-(4-fluorophenyl)-1-[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-1-[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-fluorophenyl)-1-[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one is COc1cccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccc(F)cc3)CC2)c1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-1-[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is VFTTWEJHSWQPHJ-JXMROGBWSA-N. The full InChI is InChI=1S/C20H21FN2O4S/c1-27-18-3-2-4-19(15-18)28(25,26)23-13-11-22(12-14-23)20(24)10-7-16-5-8-17(21)9-6-16/h2-10,15H,11-14H2,1H3/b10-7+.
What are the key properties of (E)-3-(4-fluorophenyl)-1-[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
(E)-3-(4-fluorophenyl)-1-[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 404.46 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-1-[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 71295910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).