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

C19H18BrFN2O3S — CID 26867573

IUPAC(E)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C19H18BrFN2O3S/c20-16-4-8-18(9-5-16)27(25,26)23-13-11-22(12-14-23)19(24)10-3-15-1-6-17(21)7-2-15/h1-10H,11-14H2/b10-3+
InChIKeyZGMSTCXHTQRBBA-XCVCLJGOSA-N
MW453.33 g/mol
LogP3.13
Rot. Bonds4

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

(E)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 26867573) has the molecular formula C19H18BrFN2O3S and a molecular weight of 453.33 g/mol. Its IUPAC name is (E)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
PubChem CID26867573
Molecular FormulaC19H18BrFN2O3S
Molecular Weight453.33 g/mol
Exact Mass452.02
IUPAC Name(E)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C19H18BrFN2O3S/c20-16-4-8-18(9-5-16)27(25,26)23-13-11-22(12-14-23)19(24)10-3-15-1-6-17(21)7-2-15/h1-10H,11-14H2/b10-3+
InChIKeyZGMSTCXHTQRBBA-XCVCLJGOSA-N
XLogP3.13
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.33
LogP ≤ 53.13
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-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 8924675
(E)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 8641378
(E)-4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid
CID 17378700
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one
CID 31793807
3-(4-bromophenyl)-1-[4-[3-(4-bromophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 5058589
(E)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 26869931
(E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one
CID 24616169
(E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 9496569
3-(4-bromophenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one
CID 5107196
(E)-3-(4-chlorophenyl)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 27676791
(Z)-3-(4-fluorophenyl)-1-piperidin-1-ylprop-2-en-1-one
CID 2162232
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one
CID 26470016

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one (CID 26867573) is (E)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of (E)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
The InChIKey is ZGMSTCXHTQRBBA-XCVCLJGOSA-N. The full InChI is InChI=1S/C19H18BrFN2O3S/c20-16-4-8-18(9-5-16)27(25,26)23-13-11-22(12-14-23)19(24)10-3-15-1-6-17(21)7-2-15/h1-10H,11-14H2/b10-3+.
What are the key properties of (E)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one?
(E)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one has a molecular weight of 453.33 g/mol, XLogP of 3.13, 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-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 26867573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).