methyl 2-[[2-(3-fluorophenyl)piperazin-1-yl]sulfonylmethyl]benzoate

C19H21FN2O4S — CID 120764675

IUPACmethyl 2-[[2-(3-fluorophenyl)piperazin-1-yl]sulfonylmethyl]benzoate
SMILESCOC(=O)c1ccccc1CS(=O)(=O)N1CCNCC1c1cccc(F)c1
InChIInChI=1S/C19H21FN2O4S/c1-26-19(23)17-8-3-2-5-15(17)13-27(24,25)22-10-9-21-12-18(22)14-6-4-7-16(20)11-14/h2-8,11,18,21H,9-10,12-13H2,1H3
InChIKeyBLRIEGGATOLZND-UHFFFAOYSA-N
MW392.45 g/mol
LogP2.09
Rot. Bonds5

About methyl 2-[[2-(3-fluorophenyl)piperazin-1-yl]sulfonylmethyl]benzoate

methyl 2-[[2-(3-fluorophenyl)piperazin-1-yl]sulfonylmethyl]benzoate (PubChem CID 120764675) has the molecular formula C19H21FN2O4S and a molecular weight of 392.45 g/mol. Its IUPAC name is methyl 2-[[2-(3-fluorophenyl)piperazin-1-yl]sulfonylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(3-fluorophenyl)piperazin-1-yl]sulfonylmethyl]benzoate
PubChem CID120764675
Molecular FormulaC19H21FN2O4S
Molecular Weight392.45 g/mol
Exact Mass392.12
IUPAC Namemethyl 2-[[2-(3-fluorophenyl)piperazin-1-yl]sulfonylmethyl]benzoate
SMILESCOC(=O)c1ccccc1CS(=O)(=O)N1CCNCC1c1cccc(F)c1
InChIInChI=1S/C19H21FN2O4S/c1-26-19(23)17-8-3-2-5-15(17)13-27(24,25)22-10-9-21-12-18(22)14-6-4-7-16(20)11-14/h2-8,11,18,21H,9-10,12-13H2,1H3
InChIKeyBLRIEGGATOLZND-UHFFFAOYSA-N
XLogP2.09
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
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
2-(3-fluorophenyl)-1-(2-methoxyethylsulfonyl)piperazine;hydrochloride
CID 120764950
methyl 2-fluoro-6-[2-(3-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 120764903
methyl 2-(piperazin-1-ylsulfonylmethyl)benzoate
CID 119961744
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
methyl 2-[(3-fluorophenyl)sulfonylmethyl]benzoate
CID 82957935
1-(2,6-dimethoxyphenyl)sulfonyl-2-(3-fluorophenyl)piperazine
CID 120764422
1-cyclopropylsulfonyl-2-(3-fluorophenyl)piperazine
CID 120764492
2-(3-fluorophenyl)-N,N-bis(2-methoxyethyl)piperazine-1-sulfonamide;hydrochloride
CID 120765000
N-[4-[2-(3-fluorophenyl)piperazin-1-yl]sulfonylphenyl]acetamide;hydrochloride
CID 120764702

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-fluorophenyl)piperazin-1-yl]sulfonylmethyl]benzoate?
The IUPAC name of methyl 2-[[2-(3-fluorophenyl)piperazin-1-yl]sulfonylmethyl]benzoate (CID 120764675) is methyl 2-[[2-(3-fluorophenyl)piperazin-1-yl]sulfonylmethyl]benzoate.
What is the SMILES notation for methyl 2-[[2-(3-fluorophenyl)piperazin-1-yl]sulfonylmethyl]benzoate?
The canonical SMILES for methyl 2-[[2-(3-fluorophenyl)piperazin-1-yl]sulfonylmethyl]benzoate is COC(=O)c1ccccc1CS(=O)(=O)N1CCNCC1c1cccc(F)c1.
What is the InChIKey of methyl 2-[[2-(3-fluorophenyl)piperazin-1-yl]sulfonylmethyl]benzoate?
The InChIKey is BLRIEGGATOLZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O4S/c1-26-19(23)17-8-3-2-5-15(17)13-27(24,25)22-10-9-21-12-18(22)14-6-4-7-16(20)11-14/h2-8,11,18,21H,9-10,12-13H2,1H3.
What are the key properties of methyl 2-[[2-(3-fluorophenyl)piperazin-1-yl]sulfonylmethyl]benzoate?
methyl 2-[[2-(3-fluorophenyl)piperazin-1-yl]sulfonylmethyl]benzoate has a molecular weight of 392.45 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3-fluorophenyl)piperazin-1-yl]sulfonylmethyl]benzoate is sourced from PubChem (CID 120764675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).