2-[4-[(4-chlorophenyl)methoxy]-3-[(4-thiophen-3-ylsulfonylpiperazin-1-yl)methyl]phenyl]acetic acid

C24H25ClN2O5S2 — CID 24878602

IUPAC2-[4-[(4-chlorophenyl)methoxy]-3-[(4-thiophen-3-ylsulfonylpiperazin-1-yl)methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(OCc2ccc(Cl)cc2)c(CN2CCN(S(=O)(=O)c3ccsc3)CC2)c1
InChIInChI=1S/C24H25ClN2O5S2/c25-21-4-1-18(2-5-21)16-32-23-6-3-19(14-24(28)29)13-20(23)15-26-8-10-27(11-9-26)34(30,31)22-7-12-33-17-22/h1-7,12-13,17H,8-11,14-16H2,(H,28,29)
InChIKeyXCPVVNIDRZDEHK-UHFFFAOYSA-N
MW521.06 g/mol
LogP4.11
Rot. Bonds9

About 2-[4-[(4-chlorophenyl)methoxy]-3-[(4-thiophen-3-ylsulfonylpiperazin-1-yl)methyl]phenyl]acetic acid

2-[4-[(4-chlorophenyl)methoxy]-3-[(4-thiophen-3-ylsulfonylpiperazin-1-yl)methyl]phenyl]acetic acid (PubChem CID 24878602) has the molecular formula C24H25ClN2O5S2 and a molecular weight of 521.06 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)methoxy]-3-[(4-thiophen-3-ylsulfonylpiperazin-1-yl)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)methoxy]-3-[(4-thiophen-3-ylsulfonylpiperazin-1-yl)methyl]phenyl]acetic acid
PubChem CID24878602
Molecular FormulaC24H25ClN2O5S2
Molecular Weight521.06 g/mol
Exact Mass520.09
IUPAC Name2-[4-[(4-chlorophenyl)methoxy]-3-[(4-thiophen-3-ylsulfonylpiperazin-1-yl)methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(OCc2ccc(Cl)cc2)c(CN2CCN(S(=O)(=O)c3ccsc3)CC2)c1
InChIInChI=1S/C24H25ClN2O5S2/c25-21-4-1-18(2-5-21)16-32-23-6-3-19(14-24(28)29)13-20(23)15-26-8-10-27(11-9-26)34(30,31)22-7-12-33-17-22/h1-7,12-13,17H,8-11,14-16H2,(H,28,29)
InChIKeyXCPVVNIDRZDEHK-UHFFFAOYSA-N
XLogP4.11
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.06
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(4-chlorophenyl)methoxy]-3-[(4-thiophen-3-ylsulfonylpiperazin-1-yl)methyl]phenyl]acetic acid with MolForge

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Related Compounds

2-[4-[(4-chlorophenyl)methoxy]-3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]phenyl]acetic acid
CID 68843033
2-[4-[(4-chlorophenyl)methoxy]-3-[(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]phenyl]acetic acid
CID 68843097
2-[4-chloro-2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenoxy]acetic acid
CID 11540196
methyl 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]phenyl]acetate
CID 68843556
2-[4-chloro-2-[[4-[(4-fluorophenyl)methoxysulfonyl]piperazin-1-yl]methyl]phenoxy]acetic acid
CID 87801849
2-[4-chloro-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenoxy]acetic acid
CID 11655157
methyl 2-[4-[(4-chlorophenyl)methoxy]-3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]acetate
CID 68844211
2-[4-[(2,4-dichlorophenyl)methoxy]-3-[[4-(4-methylphenyl)sulfonyl-1-oxidopiperazin-1-ium-1-yl]methyl]phenyl]acetic acid
CID 24877345
2-[4-[(4-chlorophenyl)methoxy]-3-methylphenyl]acetic acid
CID 82051602
2-fluoro-5-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzoic acid
CID 45292563
1-[(4-chlorophenyl)methyl]-4-(3,4-dimethoxyphenyl)sulfonylpiperazine
CID 17338184
1-(4-chlorophenyl)sulfonyl-4-[(2,5-dimethoxyphenyl)methyl]piperazine
CID 1122407

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)methoxy]-3-[(4-thiophen-3-ylsulfonylpiperazin-1-yl)methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(4-chlorophenyl)methoxy]-3-[(4-thiophen-3-ylsulfonylpiperazin-1-yl)methyl]phenyl]acetic acid (CID 24878602) is 2-[4-[(4-chlorophenyl)methoxy]-3-[(4-thiophen-3-ylsulfonylpiperazin-1-yl)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)methoxy]-3-[(4-thiophen-3-ylsulfonylpiperazin-1-yl)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(4-chlorophenyl)methoxy]-3-[(4-thiophen-3-ylsulfonylpiperazin-1-yl)methyl]phenyl]acetic acid is O=C(O)Cc1ccc(OCc2ccc(Cl)cc2)c(CN2CCN(S(=O)(=O)c3ccsc3)CC2)c1.
What is the InChIKey of 2-[4-[(4-chlorophenyl)methoxy]-3-[(4-thiophen-3-ylsulfonylpiperazin-1-yl)methyl]phenyl]acetic acid?
The InChIKey is XCPVVNIDRZDEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O5S2/c25-21-4-1-18(2-5-21)16-32-23-6-3-19(14-24(28)29)13-20(23)15-26-8-10-27(11-9-26)34(30,31)22-7-12-33-17-22/h1-7,12-13,17H,8-11,14-16H2,(H,28,29).
What are the key properties of 2-[4-[(4-chlorophenyl)methoxy]-3-[(4-thiophen-3-ylsulfonylpiperazin-1-yl)methyl]phenyl]acetic acid?
2-[4-[(4-chlorophenyl)methoxy]-3-[(4-thiophen-3-ylsulfonylpiperazin-1-yl)methyl]phenyl]acetic acid has a molecular weight of 521.06 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)methoxy]-3-[(4-thiophen-3-ylsulfonylpiperazin-1-yl)methyl]phenyl]acetic acid is sourced from PubChem (CID 24878602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).