methyl 4-[[1-(4-chlorophenyl)-2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]ethoxy]methyl]benzoate

C27H27ClF2N2O5S — CID 46098936

IUPACmethyl 4-[[1-(4-chlorophenyl)-2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]ethoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COC(CN2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H27ClF2N2O5S/c1-36-27(33)21-4-2-19(3-5-21)18-37-25(20-6-8-22(28)9-7-20)17-31-12-14-32(15-13-31)38(34,35)26-11-10-23(29)16-24(26)30/h2-11,16,25H,12-15,17-18H2,1H3
InChIKeyTXQZZFMVXWVJKB-UHFFFAOYSA-N
MW565.04 g/mol
LogP4.67
Rot. Bonds9

About methyl 4-[[1-(4-chlorophenyl)-2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]ethoxy]methyl]benzoate

methyl 4-[[1-(4-chlorophenyl)-2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]ethoxy]methyl]benzoate (PubChem CID 46098936) has the molecular formula C27H27ClF2N2O5S and a molecular weight of 565.04 g/mol. Its IUPAC name is methyl 4-[[1-(4-chlorophenyl)-2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]ethoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-(4-chlorophenyl)-2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]ethoxy]methyl]benzoate
PubChem CID46098936
Molecular FormulaC27H27ClF2N2O5S
Molecular Weight565.04 g/mol
Exact Mass564.13
IUPAC Namemethyl 4-[[1-(4-chlorophenyl)-2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]ethoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COC(CN2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H27ClF2N2O5S/c1-36-27(33)21-4-2-19(3-5-21)18-37-25(20-6-8-22(28)9-7-20)17-31-12-14-32(15-13-31)38(34,35)26-11-10-23(29)16-24(26)30/h2-11,16,25H,12-15,17-18H2,1H3
InChIKeyTXQZZFMVXWVJKB-UHFFFAOYSA-N
XLogP4.67
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.04
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[1-(4-chlorophenyl)-2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]ethoxy]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[(1R)-1-(4-chlorophenyl)-2-[4-(2-fluoro-5-methylphenyl)sulfonylpiperazin-1-yl]ethoxy]methyl]benzoate
CID 98445627
methyl 4-[[(1R)-1-(4-chlorophenyl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethoxy]methyl]benzoate
CID 98417739
methyl 4-[[(1S)-1-(4-chlorophenyl)-2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]ethoxy]methyl]benzoate
CID 92772164
methyl 4-[[1-(4-chlorophenyl)-2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]ethoxy]methyl]benzoate
CID 46091120
methyl 4-[[(1S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
CID 98402843
methyl 4-[[1-(4-chlorophenyl)-2-[4-(3-methylbenzoyl)piperazin-1-yl]ethoxy]methyl]benzoate
CID 46092299
4-[[(1S)-2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 98333586
methyl 4-[[(1R)-1-(4-chlorophenyl)-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]ethoxy]methyl]benzoate
CID 92772092
1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-(2-fluoro-5-methylphenyl)sulfonylpiperazine
CID 46099198
methyl 4-[[1-(4-chlorophenyl)-2-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]ethoxy]methyl]benzoate
CID 46091173
methyl 4-[[(1R)-1-(4-chlorophenyl)-2-[4-(2-methylsulfanylpyridine-3-carbonyl)piperazin-1-yl]ethoxy]methyl]benzoate
CID 98402504
methyl 3-[[4-[2-(4-chlorophenyl)-2-[(4-methoxycarbonylphenyl)methoxy]ethyl]piperazine-1-carbonyl]amino]-2-methylbenzoate
CID 46109216

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(4-chlorophenyl)-2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]ethoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[1-(4-chlorophenyl)-2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]ethoxy]methyl]benzoate (CID 46098936) is methyl 4-[[1-(4-chlorophenyl)-2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]ethoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[1-(4-chlorophenyl)-2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]ethoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[1-(4-chlorophenyl)-2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]ethoxy]methyl]benzoate is COC(=O)c1ccc(COC(CN2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 4-[[1-(4-chlorophenyl)-2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]ethoxy]methyl]benzoate?
The InChIKey is TXQZZFMVXWVJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF2N2O5S/c1-36-27(33)21-4-2-19(3-5-21)18-37-25(20-6-8-22(28)9-7-20)17-31-12-14-32(15-13-31)38(34,35)26-11-10-23(29)16-24(26)30/h2-11,16,25H,12-15,17-18H2,1H3.
What are the key properties of methyl 4-[[1-(4-chlorophenyl)-2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]ethoxy]methyl]benzoate?
methyl 4-[[1-(4-chlorophenyl)-2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]ethoxy]methyl]benzoate has a molecular weight of 565.04 g/mol, XLogP of 4.67, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(4-chlorophenyl)-2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]ethoxy]methyl]benzoate is sourced from PubChem (CID 46098936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).