methyl 3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylbenzoate;hydrochloride

C19H22ClFN2O4S — CID 120764505

IUPACmethyl 3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylbenzoate;hydrochloride
SMILESCOC(=O)c1cccc(S(=O)(=O)N2CCNCC2c2cccc(F)c2)c1C.Cl
InChIInChI=1S/C19H21FN2O4S.ClH/c1-13-16(19(23)26-2)7-4-8-18(13)27(24,25)22-10-9-21-12-17(22)14-5-3-6-15(20)11-14;/h3-8,11,17,21H,9-10,12H2,1-2H3;1H
InChIKeyLJJVQGYJEKKOJT-UHFFFAOYSA-N
MW428.91 g/mol
LogP2.68
Rot. Bonds4

About methyl 3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylbenzoate;hydrochloride

methyl 3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylbenzoate;hydrochloride (PubChem CID 120764505) has the molecular formula C19H22ClFN2O4S and a molecular weight of 428.91 g/mol. Its IUPAC name is methyl 3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylbenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylbenzoate;hydrochloride
PubChem CID120764505
Molecular FormulaC19H22ClFN2O4S
Molecular Weight428.91 g/mol
Exact Mass428.10
IUPAC Namemethyl 3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylbenzoate;hydrochloride
SMILESCOC(=O)c1cccc(S(=O)(=O)N2CCNCC2c2cccc(F)c2)c1C.Cl
InChIInChI=1S/C19H21FN2O4S.ClH/c1-13-16(19(23)26-2)7-4-8-18(13)27(24,25)22-10-9-21-12-17(22)14-5-3-6-15(20)11-14;/h3-8,11,17,21H,9-10,12H2,1-2H3;1H
InChIKeyLJJVQGYJEKKOJT-UHFFFAOYSA-N
XLogP2.68
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.91
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-fluoro-2-[2-(3-fluorophenyl)piperazin-1-yl]sulfonylbenzoate;hydrochloride
CID 120764590
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
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
N-[4-[2-(3-fluorophenyl)piperazin-1-yl]sulfonylphenyl]acetamide;hydrochloride
CID 120764702
2-(3-fluorophenyl)-1-(2-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 120764840
3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-4-methylbenzonitrile
CID 120764745
2-(3-fluorophenyl)-1-(2-methyl-4-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 120764998
4-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-3-methoxybenzonitrile
CID 120876754
methyl 4-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-5-methylfuran-2-carboxylate
CID 120776778

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylbenzoate;hydrochloride?
The IUPAC name of methyl 3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylbenzoate;hydrochloride (CID 120764505) is methyl 3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylbenzoate;hydrochloride.
What is the SMILES notation for methyl 3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylbenzoate;hydrochloride?
The canonical SMILES for methyl 3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylbenzoate;hydrochloride is COC(=O)c1cccc(S(=O)(=O)N2CCNCC2c2cccc(F)c2)c1C.Cl.
What is the InChIKey of methyl 3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylbenzoate;hydrochloride?
The InChIKey is LJJVQGYJEKKOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O4S.ClH/c1-13-16(19(23)26-2)7-4-8-18(13)27(24,25)22-10-9-21-12-17(22)14-5-3-6-15(20)11-14;/h3-8,11,17,21H,9-10,12H2,1-2H3;1H.
What are the key properties of methyl 3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylbenzoate;hydrochloride?
methyl 3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylbenzoate;hydrochloride has a molecular weight of 428.91 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylbenzoate;hydrochloride is sourced from PubChem (CID 120764505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).