2-[3-[(4-chlorophenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetic acid

C25H24ClFN2O4S — CID 24877233

IUPAC2-[3-[(4-chlorophenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(C(c2ccc(Cl)cc2)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C25H24ClFN2O4S/c26-21-6-4-19(5-7-21)25(20-3-1-2-18(16-20)17-24(30)31)28-12-14-29(15-13-28)34(32,33)23-10-8-22(27)9-11-23/h1-11,16,25H,12-15,17H2,(H,30,31)
InChIKeyPJLADAHLYOHZGV-UHFFFAOYSA-N
MW503.00 g/mol
LogP4.20
Rot. Bonds7

About 2-[3-[(4-chlorophenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetic acid

2-[3-[(4-chlorophenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetic acid (PubChem CID 24877233) has the molecular formula C25H24ClFN2O4S and a molecular weight of 503.00 g/mol. Its IUPAC name is 2-[3-[(4-chlorophenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[(4-chlorophenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetic acid
PubChem CID24877233
Molecular FormulaC25H24ClFN2O4S
Molecular Weight503.00 g/mol
Exact Mass502.11
IUPAC Name2-[3-[(4-chlorophenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(C(c2ccc(Cl)cc2)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C25H24ClFN2O4S/c26-21-6-4-19(5-7-21)25(20-3-1-2-18(16-20)17-24(30)31)28-12-14-29(15-13-28)34(32,33)23-10-8-22(27)9-11-23/h1-11,16,25H,12-15,17H2,(H,30,31)
InChIKeyPJLADAHLYOHZGV-UHFFFAOYSA-N
XLogP4.20
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.00
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-[(4-chlorophenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetic acid with MolForge

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Related Compounds

(E)-3-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]prop-2-enoic acid
CID 45299655
1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 46100709
N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-(4-chlorophenyl)acetamide
CID 4946637
1-(3-chloro-2-fluorophenyl)sulfonyl-4-[(S)-(4-fluorophenyl)-phenylmethyl]piperazine
CID 92772065
2-[3-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]phenyl]acetic acid
CID 24863517
N-[(4-chlorophenyl)methyl]-4-[(S)-(4-fluorophenyl)-phenylmethyl]piperazine-1-carboxamide
CID 92768403
1-[(S)-(4-fluorophenyl)-phenylmethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 92772560
1-[bis(4-chlorophenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine
CID 6737163
2-[3-[[4-(benzenesulfinyl)piperazin-1-yl]-phenylmethyl]phenyl]acetic acid
CID 143592722
[5-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone
CID 92853787
[5-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone
CID 92853788
2-[3-[1-(4-fluorophenyl)sulfonyl-4-phenylpiperidin-3-yl]phenyl]acetic acid
CID 24863183

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chlorophenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[(4-chlorophenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetic acid (CID 24877233) is 2-[3-[(4-chlorophenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[(4-chlorophenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[(4-chlorophenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetic acid is O=C(O)Cc1cccc(C(c2ccc(Cl)cc2)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1.
What is the InChIKey of 2-[3-[(4-chlorophenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetic acid?
The InChIKey is PJLADAHLYOHZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN2O4S/c26-21-6-4-19(5-7-21)25(20-3-1-2-18(16-20)17-24(30)31)28-12-14-29(15-13-28)34(32,33)23-10-8-22(27)9-11-23/h1-11,16,25H,12-15,17H2,(H,30,31).
What are the key properties of 2-[3-[(4-chlorophenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetic acid?
2-[3-[(4-chlorophenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetic acid has a molecular weight of 503.00 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-chlorophenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetic acid is sourced from PubChem (CID 24877233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).