Methyl 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetate

C₂₇H₂₈ClFN₂O₅S — CID 141194816

About Methyl 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetate

Methyl 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetate (PubChem CID 141194816) has the molecular formula C₂₇H₂₈ClFN₂O₅S and a molecular weight of 547.05 g/mol. Its IUPAC name is methyl 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetate.

Molecular Properties

• Compound Name: Methyl 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetate
• PubChem CID: 141194816
• Molecular Formula: C₂₇H₂₈ClFN₂O₅S
• Molecular Weight: 547.05 g/mol
• Exact Mass: 546.14
• IUPAC Name: methyl 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetate
• SMILES: COC(=O)Cc1ccc(OCc2ccc(Cl)cc2)c(CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1
• InChI: InChI=1S/C27H28ClFN2O5S/c1-35-27(32)17-21-4-11-26(36-19-20-2-5-23(28)6-3-20)22(16-21)18-30-12-14-31(15-13-30)37(33,34)25-9-7-24(29)8-10-25/h2-11,16H,12-15,17-19H2,1H3
• InChIKey: AIGRLCVCVMOOGY-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.05
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of Methyl 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetate?

The IUPAC name of Methyl 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetate (CID 141194816) is methyl 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetate.

What is the SMILES notation for Methyl 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetate?

The canonical SMILES for Methyl 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetate is COC(=O)Cc1ccc(OCc2ccc(Cl)cc2)c(CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1.

What is the InChIKey of Methyl 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetate?

The InChIKey is AIGRLCVCVMOOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN2O5S/c1-35-27(32)17-21-4-11-26(36-19-20-2-5-23(28)6-3-20)22(16-21)18-30-12-14-31(15-13-30)37(33,34)25-9-7-24(29)8-10-25/h2-11,16H,12-15,17-19H2,1H3.

What are the key properties of Methyl 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetate?

Methyl 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetate has a molecular weight of 547.05 g/mol, XLogP of 4.28, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetate is sourced from PubChem (CID 141194816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 141194816 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.