methyl 2-methyl-5-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzoate;hydrochloride

C17H23ClN4O4S — CID 120894961

IUPACmethyl 2-methyl-5-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzoate;hydrochloride
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCNCC2c2nccn2C)ccc1C.Cl
InChIInChI=1S/C17H22N4O4S.ClH/c1-12-4-5-13(10-14(12)17(22)25-3)26(23,24)21-9-6-18-11-15(21)16-19-7-8-20(16)2;/h4-5,7-8,10,15,18H,6,9,11H2,1-3H3;1H
InChIKeyZBZSVHWGGIZYOQ-UHFFFAOYSA-N
MW414.92 g/mol
LogP1.27
Rot. Bonds4

About methyl 2-methyl-5-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzoate;hydrochloride

methyl 2-methyl-5-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzoate;hydrochloride (PubChem CID 120894961) has the molecular formula C17H23ClN4O4S and a molecular weight of 414.92 g/mol. Its IUPAC name is methyl 2-methyl-5-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-methyl-5-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzoate;hydrochloride
PubChem CID120894961
Molecular FormulaC17H23ClN4O4S
Molecular Weight414.92 g/mol
Exact Mass414.11
IUPAC Namemethyl 2-methyl-5-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzoate;hydrochloride
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCNCC2c2nccn2C)ccc1C.Cl
InChIInChI=1S/C17H22N4O4S.ClH/c1-12-4-5-13(10-14(12)17(22)25-3)26(23,24)21-9-6-18-11-15(21)16-19-7-8-20(16)2;/h4-5,7-8,10,15,18H,6,9,11H2,1-3H3;1H
InChIKeyZBZSVHWGGIZYOQ-UHFFFAOYSA-N
XLogP1.27
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.92
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-methyl-4-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzoate
CID 120895152
methyl 4-chloro-2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzoate;hydrochloride
CID 120894717
1-(3-bromo-4-methylphenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine
CID 120894630
1-(3-fluoro-4-methoxyphenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120894875
2-(1-methylimidazol-2-yl)-1-(3-methyl-4-propan-2-yloxyphenyl)sulfonylpiperazine;hydrochloride
CID 120895131
1-(3,4-difluorophenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine
CID 120894696
1-(4-ethylphenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120895239
1-[4-(2-methoxyethyl)phenyl]sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120894479
methyl 3-methoxy-4-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzoate
CID 120894856
1-(4-ethoxyphenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120894665
1-(3-fluoro-5-methylphenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120894523
methyl 5-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylthiophene-3-carboxylate
CID 120895246

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzoate;hydrochloride?
The IUPAC name of methyl 2-methyl-5-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzoate;hydrochloride (CID 120894961) is methyl 2-methyl-5-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzoate;hydrochloride.
What is the SMILES notation for methyl 2-methyl-5-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzoate;hydrochloride?
The canonical SMILES for methyl 2-methyl-5-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzoate;hydrochloride is COC(=O)c1cc(S(=O)(=O)N2CCNCC2c2nccn2C)ccc1C.Cl.
What is the InChIKey of methyl 2-methyl-5-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzoate;hydrochloride?
The InChIKey is ZBZSVHWGGIZYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S.ClH/c1-12-4-5-13(10-14(12)17(22)25-3)26(23,24)21-9-6-18-11-15(21)16-19-7-8-20(16)2;/h4-5,7-8,10,15,18H,6,9,11H2,1-3H3;1H.
What are the key properties of methyl 2-methyl-5-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzoate;hydrochloride?
methyl 2-methyl-5-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzoate;hydrochloride has a molecular weight of 414.92 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzoate;hydrochloride is sourced from PubChem (CID 120894961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).