methyl 4-methyl-3-piperazin-1-ylsulfonylbenzoate;hydrochloride

C13H19ClN2O4S — CID 119961823

IUPACmethyl 4-methyl-3-piperazin-1-ylsulfonylbenzoate;hydrochloride
SMILESCOC(=O)c1ccc(C)c(S(=O)(=O)N2CCNCC2)c1.Cl
InChIInChI=1S/C13H18N2O4S.ClH/c1-10-3-4-11(13(16)19-2)9-12(10)20(17,18)15-7-5-14-6-8-15;/h3-4,9,14H,5-8H2,1-2H3;1H
InChIKeyJCUHJJYLLRRNDL-UHFFFAOYSA-N
MW334.83 g/mol
LogP0.80
Rot. Bonds3

About methyl 4-methyl-3-piperazin-1-ylsulfonylbenzoate;hydrochloride

methyl 4-methyl-3-piperazin-1-ylsulfonylbenzoate;hydrochloride (PubChem CID 119961823) has the molecular formula C13H19ClN2O4S and a molecular weight of 334.83 g/mol. Its IUPAC name is methyl 4-methyl-3-piperazin-1-ylsulfonylbenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-methyl-3-piperazin-1-ylsulfonylbenzoate;hydrochloride
PubChem CID119961823
Molecular FormulaC13H19ClN2O4S
Molecular Weight334.83 g/mol
Exact Mass334.08
IUPAC Namemethyl 4-methyl-3-piperazin-1-ylsulfonylbenzoate;hydrochloride
SMILESCOC(=O)c1ccc(C)c(S(=O)(=O)N2CCNCC2)c1.Cl
InChIInChI=1S/C13H18N2O4S.ClH/c1-10-3-4-11(13(16)19-2)9-12(10)20(17,18)15-7-5-14-6-8-15;/h3-4,9,14H,5-8H2,1-2H3;1H
InChIKeyJCUHJJYLLRRNDL-UHFFFAOYSA-N
XLogP0.80
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.83
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(1,4-diazepan-1-ylsulfonyl)-3-methylbenzoate
CID 119963560
3-(1,4-diazepan-1-ylsulfonyl)-4-methylbenzoic acid
CID 61405052
methyl 4-methyl-3-(2-methylpiperazin-1-yl)sulfonylbenzoate
CID 62671544
methyl 4-chloro-3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]sulfonylbenzoate
CID 30872303
methyl 4-methyl-3-[methyl-(2-oxo-2-piperazin-1-ylethyl)sulfamoyl]benzoate;hydrochloride
CID 119967573
methyl 4-methyl-3-[3-(methylamino)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119963116
methyl 4-methyl-3-(3-piperazin-1-ylpropylsulfamoyl)benzoate;dihydrochloride
CID 119994439
1-(2,5-dimethylphenyl)sulfonylpiperazine;hydrochloride
CID 119961871
methyl 3-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzoate
CID 62916612
methyl 3-piperazin-1-ylsulfonylbenzoate
CID 39384372
methyl 3-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-4-methylbenzoate
CID 119987827
1-(2,5-dimethylphenyl)sulfonyl-1,4,7-triazonane
CID 175127443

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-piperazin-1-ylsulfonylbenzoate;hydrochloride?
The IUPAC name of methyl 4-methyl-3-piperazin-1-ylsulfonylbenzoate;hydrochloride (CID 119961823) is methyl 4-methyl-3-piperazin-1-ylsulfonylbenzoate;hydrochloride.
What is the SMILES notation for methyl 4-methyl-3-piperazin-1-ylsulfonylbenzoate;hydrochloride?
The canonical SMILES for methyl 4-methyl-3-piperazin-1-ylsulfonylbenzoate;hydrochloride is COC(=O)c1ccc(C)c(S(=O)(=O)N2CCNCC2)c1.Cl.
What is the InChIKey of methyl 4-methyl-3-piperazin-1-ylsulfonylbenzoate;hydrochloride?
The InChIKey is JCUHJJYLLRRNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S.ClH/c1-10-3-4-11(13(16)19-2)9-12(10)20(17,18)15-7-5-14-6-8-15;/h3-4,9,14H,5-8H2,1-2H3;1H.
What are the key properties of methyl 4-methyl-3-piperazin-1-ylsulfonylbenzoate;hydrochloride?
methyl 4-methyl-3-piperazin-1-ylsulfonylbenzoate;hydrochloride has a molecular weight of 334.83 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-piperazin-1-ylsulfonylbenzoate;hydrochloride is sourced from PubChem (CID 119961823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).