methyl 4-fluoro-2-[2-(3-fluorophenyl)piperazin-1-yl]sulfonylbenzoate;hydrochloride

C18H19ClF2N2O4S — CID 120764590

IUPACmethyl 4-fluoro-2-[2-(3-fluorophenyl)piperazin-1-yl]sulfonylbenzoate;hydrochloride
SMILESCOC(=O)c1ccc(F)cc1S(=O)(=O)N1CCNCC1c1cccc(F)c1.Cl
InChIInChI=1S/C18H18F2N2O4S.ClH/c1-26-18(23)15-6-5-14(20)10-17(15)27(24,25)22-8-7-21-11-16(22)12-3-2-4-13(19)9-12;/h2-6,9-10,16,21H,7-8,11H2,1H3;1H
InChIKeyQWJVTIPYRPCTPL-UHFFFAOYSA-N
MW432.88 g/mol
LogP2.51
Rot. Bonds4

About methyl 4-fluoro-2-[2-(3-fluorophenyl)piperazin-1-yl]sulfonylbenzoate;hydrochloride

methyl 4-fluoro-2-[2-(3-fluorophenyl)piperazin-1-yl]sulfonylbenzoate;hydrochloride (PubChem CID 120764590) has the molecular formula C18H19ClF2N2O4S and a molecular weight of 432.88 g/mol. Its IUPAC name is methyl 4-fluoro-2-[2-(3-fluorophenyl)piperazin-1-yl]sulfonylbenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-fluoro-2-[2-(3-fluorophenyl)piperazin-1-yl]sulfonylbenzoate;hydrochloride
PubChem CID120764590
Molecular FormulaC18H19ClF2N2O4S
Molecular Weight432.88 g/mol
Exact Mass432.07
IUPAC Namemethyl 4-fluoro-2-[2-(3-fluorophenyl)piperazin-1-yl]sulfonylbenzoate;hydrochloride
SMILESCOC(=O)c1ccc(F)cc1S(=O)(=O)N1CCNCC1c1cccc(F)c1.Cl
InChIInChI=1S/C18H18F2N2O4S.ClH/c1-26-18(23)15-6-5-14(20)10-17(15)27(24,25)22-8-7-21-11-16(22)12-3-2-4-13(19)9-12;/h2-6,9-10,16,21H,7-8,11H2,1H3;1H
InChIKeyQWJVTIPYRPCTPL-UHFFFAOYSA-N
XLogP2.51
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.88
LogP ≤ 52.51
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 2-fluoro-6-[2-(3-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 120764903
methyl 4-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-5-methylfuran-2-carboxylate;hydrochloride
CID 120764459
methyl 2-[[2-(3-fluorophenyl)piperazin-1-yl]sulfonylmethyl]benzoate
CID 120764675
1-(2,6-dimethoxyphenyl)sulfonyl-2-(3-fluorophenyl)piperazine
CID 120764422
methyl 3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate
CID 120876756
N-[4-[2-(3-fluorophenyl)piperazin-1-yl]sulfonylphenyl]acetamide;hydrochloride
CID 120764702
methyl 2-fluoro-4-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate;hydrochloride
CID 120764245
4-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-3-methoxybenzonitrile
CID 120876754
2-(3-fluorophenyl)-1-(2-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 120764840
2-(3-fluorophenyl)-1-(2-methoxyethylsulfonyl)piperazine;hydrochloride
CID 120764950
1-(3-fluoro-4-methoxyphenyl)sulfonyl-2-(3-fluorophenyl)piperazine
CID 120764715

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-2-[2-(3-fluorophenyl)piperazin-1-yl]sulfonylbenzoate;hydrochloride?
The IUPAC name of methyl 4-fluoro-2-[2-(3-fluorophenyl)piperazin-1-yl]sulfonylbenzoate;hydrochloride (CID 120764590) is methyl 4-fluoro-2-[2-(3-fluorophenyl)piperazin-1-yl]sulfonylbenzoate;hydrochloride.
What is the SMILES notation for methyl 4-fluoro-2-[2-(3-fluorophenyl)piperazin-1-yl]sulfonylbenzoate;hydrochloride?
The canonical SMILES for methyl 4-fluoro-2-[2-(3-fluorophenyl)piperazin-1-yl]sulfonylbenzoate;hydrochloride is COC(=O)c1ccc(F)cc1S(=O)(=O)N1CCNCC1c1cccc(F)c1.Cl.
What is the InChIKey of methyl 4-fluoro-2-[2-(3-fluorophenyl)piperazin-1-yl]sulfonylbenzoate;hydrochloride?
The InChIKey is QWJVTIPYRPCTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O4S.ClH/c1-26-18(23)15-6-5-14(20)10-17(15)27(24,25)22-8-7-21-11-16(22)12-3-2-4-13(19)9-12;/h2-6,9-10,16,21H,7-8,11H2,1H3;1H.
What are the key properties of methyl 4-fluoro-2-[2-(3-fluorophenyl)piperazin-1-yl]sulfonylbenzoate;hydrochloride?
methyl 4-fluoro-2-[2-(3-fluorophenyl)piperazin-1-yl]sulfonylbenzoate;hydrochloride has a molecular weight of 432.88 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-2-[2-(3-fluorophenyl)piperazin-1-yl]sulfonylbenzoate;hydrochloride is sourced from PubChem (CID 120764590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).