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

C24H25ClN2O5S2 — CID 68843033

IUPAC2-[4-[(4-chlorophenyl)methoxy]-3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(OCc2ccc(Cl)cc2)c(CN2CCN(S(=O)(=O)c3cccs3)CC2)c1
InChIInChI=1S/C24H25ClN2O5S2/c25-21-6-3-18(4-7-21)17-32-22-8-5-19(15-23(28)29)14-20(22)16-26-9-11-27(12-10-26)34(30,31)24-2-1-13-33-24/h1-8,13-14H,9-12,15-17H2,(H,28,29)
InChIKeyMPRUGMBINDLVRH-UHFFFAOYSA-N
MW521.06 g/mol
LogP4.11
Rot. Bonds9

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

2-[4-[(4-chlorophenyl)methoxy]-3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]phenyl]acetic acid (PubChem CID 68843033) 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-2-ylsulfonylpiperazin-1-yl)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)methoxy]-3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]phenyl]acetic acid
PubChem CID68843033
Molecular FormulaC24H25ClN2O5S2
Molecular Weight521.06 g/mol
Exact Mass520.09
IUPAC Name2-[4-[(4-chlorophenyl)methoxy]-3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(OCc2ccc(Cl)cc2)c(CN2CCN(S(=O)(=O)c3cccs3)CC2)c1
InChIInChI=1S/C24H25ClN2O5S2/c25-21-6-3-18(4-7-21)17-32-22-8-5-19(15-23(28)29)14-20(22)16-26-9-11-27(12-10-26)34(30,31)24-2-1-13-33-24/h1-8,13-14H,9-12,15-17H2,(H,28,29)
InChIKeyMPRUGMBINDLVRH-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-2-ylsulfonylpiperazin-1-yl)methyl]phenyl]acetic acid with MolForge

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Related Compounds

2-[4-[(4-chlorophenyl)methoxy]-3-[(4-thiophen-3-ylsulfonylpiperazin-1-yl)methyl]phenyl]acetic acid
CID 24878602
2-[4-[(4-chlorophenyl)methoxy]-3-[(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]phenyl]acetic acid
CID 68843097
1-[(4-chlorophenyl)methoxy]-3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-2-ol
CID 18081696
1-benzyl-4-thiophen-2-ylsulfonylpiperazine;hydrochloride
CID 52997928
methyl 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]phenyl]acetate
CID 68843556
methyl 2-[4-[(4-chlorophenyl)methoxy]-3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]acetate
CID 68844211
2-[4-chloro-2-[[4-[(4-fluorophenyl)methoxysulfonyl]piperazin-1-yl]methyl]phenoxy]acetic acid
CID 87801849
1-(2,5-dichlorophenyl)sulfonyl-4-thiophen-2-ylsulfonylpiperazine
CID 17379420
1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-thiophen-2-ylsulfonylpiperazine
CID 8553411
2-[4-chloro-2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenoxy]acetic acid
CID 11540196
2-[4-chloro-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenoxy]acetic acid
CID 11655157
2-[4-[(4-chlorophenyl)methoxy]-3-methylphenyl]acetic acid
CID 82051602

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)methoxy]-3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(4-chlorophenyl)methoxy]-3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]phenyl]acetic acid (CID 68843033) is 2-[4-[(4-chlorophenyl)methoxy]-3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)methoxy]-3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(4-chlorophenyl)methoxy]-3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]phenyl]acetic acid is O=C(O)Cc1ccc(OCc2ccc(Cl)cc2)c(CN2CCN(S(=O)(=O)c3cccs3)CC2)c1.
What is the InChIKey of 2-[4-[(4-chlorophenyl)methoxy]-3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]phenyl]acetic acid?
The InChIKey is MPRUGMBINDLVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O5S2/c25-21-6-3-18(4-7-21)17-32-22-8-5-19(15-23(28)29)14-20(22)16-26-9-11-27(12-10-26)34(30,31)24-2-1-13-33-24/h1-8,13-14H,9-12,15-17H2,(H,28,29).
What are the key properties of 2-[4-[(4-chlorophenyl)methoxy]-3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]phenyl]acetic acid?
2-[4-[(4-chlorophenyl)methoxy]-3-[(4-thiophen-2-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-2-ylsulfonylpiperazin-1-yl)methyl]phenyl]acetic acid is sourced from PubChem (CID 68843033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).