(E)-3-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]prop-2-enoic acid

C26H24F2N2O4S — CID 45299655

IUPAC(E)-3-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(S(=O)(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C26H24F2N2O4S/c27-22-8-4-20(5-9-22)26(21-6-10-23(28)11-7-21)29-15-17-30(18-16-29)35(33,34)24-12-1-19(2-13-24)3-14-25(31)32/h1-14,26H,15-18H2,(H,31,32)/b14-3+
InChIKeyZJFFBHWUZGJAQD-LZWSPWQCSA-N
MW498.55 g/mol
LogP4.16
Rot. Bonds7

About (E)-3-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]prop-2-enoic acid

(E)-3-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]prop-2-enoic acid (PubChem CID 45299655) has the molecular formula C26H24F2N2O4S and a molecular weight of 498.55 g/mol. Its IUPAC name is (E)-3-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]prop-2-enoic acid
PubChem CID45299655
Molecular FormulaC26H24F2N2O4S
Molecular Weight498.55 g/mol
Exact Mass498.14
IUPAC Name(E)-3-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(S(=O)(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C26H24F2N2O4S/c27-22-8-4-20(5-9-22)26(21-6-10-23(28)11-7-21)29-15-17-30(18-16-29)35(33,34)24-12-1-19(2-13-24)3-14-25(31)32/h1-14,26H,15-18H2,(H,31,32)/b14-3+
InChIKeyZJFFBHWUZGJAQD-LZWSPWQCSA-N
XLogP4.16
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.55
LogP ≤ 54.16
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-fluorophenyl)sulfonylpiperazin-1-yl]-4-oxobut-2-enoic acid
CID 17378700
(E)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 26867573
2-[3-[(4-chlorophenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetic acid
CID 24877233
(E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 8924675
1-[(S)-(4-fluorophenyl)-phenylmethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 92772560
1-(3-chloro-2-fluorophenyl)sulfonyl-4-[(S)-(4-fluorophenyl)-phenylmethyl]piperazine
CID 92772065
(E)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 8641378
(E)-N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176017
4-[bis(4-fluorophenyl)methyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 35315029
(E)-N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-3-(2-chlorophenyl)prop-2-enamide
CID 6235037
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone;oxalic acid
CID 171154799
2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile
CID 110349642

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]prop-2-enoic acid (CID 45299655) is (E)-3-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(S(=O)(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of (E)-3-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]prop-2-enoic acid?
The InChIKey is ZJFFBHWUZGJAQD-LZWSPWQCSA-N. The full InChI is InChI=1S/C26H24F2N2O4S/c27-22-8-4-20(5-9-22)26(21-6-10-23(28)11-7-21)29-15-17-30(18-16-29)35(33,34)24-12-1-19(2-13-24)3-14-25(31)32/h1-14,26H,15-18H2,(H,31,32)/b14-3+.
What are the key properties of (E)-3-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]prop-2-enoic acid?
(E)-3-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]prop-2-enoic acid has a molecular weight of 498.55 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]prop-2-enoic acid is sourced from PubChem (CID 45299655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).