2-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid

C19H21ClN2O4S — CID 11682958

IUPAC2-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid
SMILESCc1cc(CC(=O)O)cc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C19H21ClN2O4S/c1-14-9-15(12-19(23)24)11-18(10-14)27(25,26)22-7-5-21(6-8-22)17-4-2-3-16(20)13-17/h2-4,9-11,13H,5-8,12H2,1H3,(H,23,24)
InChIKeyPFBQLGACTXUPJT-UHFFFAOYSA-N
MW408.91 g/mol
LogP2.79
Rot. Bonds5

About 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid

2-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid (PubChem CID 11682958) has the molecular formula C19H21ClN2O4S and a molecular weight of 408.91 g/mol. Its IUPAC name is 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid
PubChem CID11682958
Molecular FormulaC19H21ClN2O4S
Molecular Weight408.91 g/mol
Exact Mass408.09
IUPAC Name2-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid
SMILESCc1cc(CC(=O)O)cc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C19H21ClN2O4S/c1-14-9-15(12-19(23)24)11-18(10-14)27(25,26)22-7-5-21(6-8-22)17-4-2-3-16(20)13-17/h2-4,9-11,13H,5-8,12H2,1H3,(H,23,24)
InChIKeyPFBQLGACTXUPJT-UHFFFAOYSA-N
XLogP2.79
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chlorophenyl)sulfonyl-4-phenylpiperazine
CID 2481211
2-[4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenyl]acetic acid
CID 20991836
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 2595436
1-(3-chlorophenyl)-4-(4-fluorophenyl)sulfonylpiperazine
CID 1068546
4-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
CID 44599035
1-(3-chlorophenyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine
CID 997461
2-[3-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylpiperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid
CID 72629799
methyl 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoate
CID 67010293
1-(3-chlorophenyl)sulfonyl-4-(2,4,6-trimethylphenyl)piperazine
CID 19132655
1-(3-chlorophenyl)-4-(2,4,5-trichlorophenyl)sulfonylpiperazine
CID 17372732
1-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3,3-dimethyl-2H-indol-1-yl]-2-methylpropan-1-one
CID 53105658
(E)-3-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylphenyl]-N-hydroxyprop-2-enamide
CID 10127077

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid?
The IUPAC name of 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid (CID 11682958) is 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid.
What is the SMILES notation for 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid?
The canonical SMILES for 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid is Cc1cc(CC(=O)O)cc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)c1.
What is the InChIKey of 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid?
The InChIKey is PFBQLGACTXUPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O4S/c1-14-9-15(12-19(23)24)11-18(10-14)27(25,26)22-7-5-21(6-8-22)17-4-2-3-16(20)13-17/h2-4,9-11,13H,5-8,12H2,1H3,(H,23,24).
What are the key properties of 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid?
2-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid has a molecular weight of 408.91 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid is sourced from PubChem (CID 11682958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).