methyl 2-fluoro-6-[2-(3-fluorophenyl)piperazin-1-yl]sulfonylbenzoate

C18H18F2N2O4S — CID 120764903

IUPACmethyl 2-fluoro-6-[2-(3-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1c(F)cccc1S(=O)(=O)N1CCNCC1c1cccc(F)c1
InChIInChI=1S/C18H18F2N2O4S/c1-26-18(23)17-14(20)6-3-7-16(17)27(24,25)22-9-8-21-11-15(22)12-4-2-5-13(19)10-12/h2-7,10,15,21H,8-9,11H2,1H3
InChIKeyCKJKIRDYMXSHDU-UHFFFAOYSA-N
MW396.42 g/mol
LogP2.09
Rot. Bonds4

About methyl 2-fluoro-6-[2-(3-fluorophenyl)piperazin-1-yl]sulfonylbenzoate

methyl 2-fluoro-6-[2-(3-fluorophenyl)piperazin-1-yl]sulfonylbenzoate (PubChem CID 120764903) has the molecular formula C18H18F2N2O4S and a molecular weight of 396.42 g/mol. Its IUPAC name is methyl 2-fluoro-6-[2-(3-fluorophenyl)piperazin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-6-[2-(3-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
PubChem CID120764903
Molecular FormulaC18H18F2N2O4S
Molecular Weight396.42 g/mol
Exact Mass396.10
IUPAC Namemethyl 2-fluoro-6-[2-(3-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1c(F)cccc1S(=O)(=O)N1CCNCC1c1cccc(F)c1
InChIInChI=1S/C18H18F2N2O4S/c1-26-18(23)17-14(20)6-3-7-16(17)27(24,25)22-9-8-21-11-15(22)12-4-2-5-13(19)10-12/h2-7,10,15,21H,8-9,11H2,1H3
InChIKeyCKJKIRDYMXSHDU-UHFFFAOYSA-N
XLogP2.09
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylbenzoate;hydrochloride
CID 120764505
methyl 4-fluoro-2-[2-(3-fluorophenyl)piperazin-1-yl]sulfonylbenzoate;hydrochloride
CID 120764590
methyl 4-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-5-methylfuran-2-carboxylate;hydrochloride
CID 120764459
methyl 3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate
CID 120876756
1-(2,6-dimethoxyphenyl)sulfonyl-2-(3-fluorophenyl)piperazine
CID 120764422
2-(3-fluorophenyl)-1-(2-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 120764840
methyl 2-[[2-(3-fluorophenyl)piperazin-1-yl]sulfonylmethyl]benzoate
CID 120764675
1-(3-fluoro-4-methoxyphenyl)sulfonyl-2-(3-fluorophenyl)piperazine
CID 120764715
N-[4-[2-(3-fluorophenyl)piperazin-1-yl]sulfonylphenyl]acetamide;hydrochloride
CID 120764702
4-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-3-methoxybenzonitrile
CID 120876754
3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-4-methylbenzonitrile
CID 120764745
4-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole
CID 120764643

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-6-[2-(3-fluorophenyl)piperazin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 2-fluoro-6-[2-(3-fluorophenyl)piperazin-1-yl]sulfonylbenzoate (CID 120764903) is methyl 2-fluoro-6-[2-(3-fluorophenyl)piperazin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 2-fluoro-6-[2-(3-fluorophenyl)piperazin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 2-fluoro-6-[2-(3-fluorophenyl)piperazin-1-yl]sulfonylbenzoate is COC(=O)c1c(F)cccc1S(=O)(=O)N1CCNCC1c1cccc(F)c1.
What is the InChIKey of methyl 2-fluoro-6-[2-(3-fluorophenyl)piperazin-1-yl]sulfonylbenzoate?
The InChIKey is CKJKIRDYMXSHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O4S/c1-26-18(23)17-14(20)6-3-7-16(17)27(24,25)22-9-8-21-11-15(22)12-4-2-5-13(19)10-12/h2-7,10,15,21H,8-9,11H2,1H3.
What are the key properties of methyl 2-fluoro-6-[2-(3-fluorophenyl)piperazin-1-yl]sulfonylbenzoate?
methyl 2-fluoro-6-[2-(3-fluorophenyl)piperazin-1-yl]sulfonylbenzoate has a molecular weight of 396.42 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-6-[2-(3-fluorophenyl)piperazin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 120764903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).