(E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one

C23H21FN2O3S — CID 24616169

IUPAC(E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccc2ccccc12)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H21FN2O3S/c24-20-9-11-21(12-10-20)30(28,29)26-16-14-25(15-17-26)23(27)13-8-19-6-3-5-18-4-1-2-7-22(18)19/h1-13H,14-17H2/b13-8+
InChIKeyWZYLRFFWLFHUOD-MDWZMJQESA-N
MW424.50 g/mol
LogP3.53
Rot. Bonds4

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

(E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one (PubChem CID 24616169) has the molecular formula C23H21FN2O3S and a molecular weight of 424.50 g/mol. Its IUPAC name is (E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one
PubChem CID24616169
Molecular FormulaC23H21FN2O3S
Molecular Weight424.50 g/mol
Exact Mass424.13
IUPAC Name(E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccc2ccccc12)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H21FN2O3S/c24-20-9-11-21(12-10-20)30(28,29)26-16-14-25(15-17-26)23(27)13-8-19-6-3-5-18-4-1-2-7-22(18)19/h1-13H,14-17H2/b13-8+
InChIKeyWZYLRFFWLFHUOD-MDWZMJQESA-N
XLogP3.53
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.53
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

1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one
CID 4503223
(E)-4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid
CID 17378700
(E)-3-(2-chlorophenyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 6215005
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid
CID 171154796
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
CID 26202249
(E)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 26867573
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2,3-dichlorophenyl)prop-2-en-1-one
CID 74511377
(E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 8924675
(E)-3-(2,3-dichlorophenyl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 26869539
(E)-1-(4-aminopiperidin-1-yl)-3-naphthalen-1-ylprop-2-en-1-one
CID 92921074
(E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 9496569
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one
CID 31793807

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one (CID 24616169) is (E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one is O=C(/C=C/c1cccc2ccccc12)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of (E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one?
The InChIKey is WZYLRFFWLFHUOD-MDWZMJQESA-N. The full InChI is InChI=1S/C23H21FN2O3S/c24-20-9-11-21(12-10-20)30(28,29)26-16-14-25(15-17-26)23(27)13-8-19-6-3-5-18-4-1-2-7-22(18)19/h1-13H,14-17H2/b13-8+.
What are the key properties of (E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one?
(E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one has a molecular weight of 424.50 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one is sourced from PubChem (CID 24616169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).