(E)-4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid

C14H15FN2O5S — CID 17378700

IUPAC(E)-4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C14H15FN2O5S/c15-11-1-3-12(4-2-11)23(21,22)17-9-7-16(8-10-17)13(18)5-6-14(19)20/h1-6H,7-10H2,(H,19,20)/b6-5+
InChIKeyQGJYCYWSADSECD-AATRIKPKSA-N
MW342.35 g/mol
LogP0.30
Rot. Bonds4

About (E)-4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid

(E)-4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid (PubChem CID 17378700) has the molecular formula C14H15FN2O5S and a molecular weight of 342.35 g/mol. Its IUPAC name is (E)-4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid
PubChem CID17378700
Molecular FormulaC14H15FN2O5S
Molecular Weight342.35 g/mol
Exact Mass342.07
IUPAC Name(E)-4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C14H15FN2O5S/c15-11-1-3-12(4-2-11)23(21,22)17-9-7-16(8-10-17)13(18)5-6-14(19)20/h1-6H,7-10H2,(H,19,20)/b6-5+
InChIKeyQGJYCYWSADSECD-AATRIKPKSA-N
XLogP0.30
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid
CID 17377417
(E)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 26867573
(E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 8924675
(Z)-4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobut-2-enoic acid
CID 2111510
(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
2-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzoic acid
CID 113083273
(1-aminocyclopentyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 119265625
(E)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 8641378
(E)-3-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]prop-2-enoic acid
CID 45299655
(E)-4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-phenylbut-2-enamide
CID 9340890
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone;oxalic acid
CID 171154799

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid (CID 17378700) is (E)-4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of (E)-4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid?
The InChIKey is QGJYCYWSADSECD-AATRIKPKSA-N. The full InChI is InChI=1S/C14H15FN2O5S/c15-11-1-3-12(4-2-11)23(21,22)17-9-7-16(8-10-17)13(18)5-6-14(19)20/h1-6H,7-10H2,(H,19,20)/b6-5+.
What are the key properties of (E)-4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid?
(E)-4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid has a molecular weight of 342.35 g/mol, XLogP of 0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 17378700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).