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

C27H28ClFN2O5S — CID 141194816

IUPACmethyl 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(OCc2ccc(Cl)cc2)c(CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1
InChIInChI=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
InChIKeyAIGRLCVCVMOOGY-UHFFFAOYSA-N
MW547.05 g/mol
LogP4.28
Rot. Bonds9

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 Namemethyl 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetate
PubChem CID141194816
Molecular FormulaC27H28ClFN2O5S
Molecular Weight547.05 g/mol
Exact Mass546.14
IUPAC Namemethyl 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(OCc2ccc(Cl)cc2)c(CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1
InChIInChI=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
InChIKeyAIGRLCVCVMOOGY-UHFFFAOYSA-N
XLogP4.28
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.05
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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).