methyl 4-chloro-2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzoate;hydrochloride

C16H20Cl2N4O4S — CID 120894717

IUPACmethyl 4-chloro-2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzoate;hydrochloride
SMILESCOC(=O)c1ccc(Cl)cc1S(=O)(=O)N1CCNCC1c1nccn1C.Cl
InChIInChI=1S/C16H19ClN4O4S.ClH/c1-20-7-6-19-15(20)13-10-18-5-8-21(13)26(23,24)14-9-11(17)3-4-12(14)16(22)25-2;/h3-4,6-7,9,13,18H,5,8,10H2,1-2H3;1H
InChIKeyVHZQIGCTSLPYJQ-UHFFFAOYSA-N
MW435.33 g/mol
LogP1.62
Rot. Bonds4

About methyl 4-chloro-2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzoate;hydrochloride

methyl 4-chloro-2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzoate;hydrochloride (PubChem CID 120894717) has the molecular formula C16H20Cl2N4O4S and a molecular weight of 435.33 g/mol. Its IUPAC name is methyl 4-chloro-2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-chloro-2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzoate;hydrochloride
PubChem CID120894717
Molecular FormulaC16H20Cl2N4O4S
Molecular Weight435.33 g/mol
Exact Mass434.06
IUPAC Namemethyl 4-chloro-2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzoate;hydrochloride
SMILESCOC(=O)c1ccc(Cl)cc1S(=O)(=O)N1CCNCC1c1nccn1C.Cl
InChIInChI=1S/C16H19ClN4O4S.ClH/c1-20-7-6-19-15(20)13-10-18-5-8-21(13)26(23,24)14-9-11(17)3-4-12(14)16(22)25-2;/h3-4,6-7,9,13,18H,5,8,10H2,1-2H3;1H
InChIKeyVHZQIGCTSLPYJQ-UHFFFAOYSA-N
XLogP1.62
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.33
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(5-chloro-2-methylphenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine
CID 120894890
1-(4-chloro-2-fluorophenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine
CID 120894990
methyl 2-methyl-4-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzoate
CID 120895152
methyl 2-methyl-5-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzoate;hydrochloride
CID 120894961
1-(5-chloro-2-nitrophenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine
CID 120894684
methyl 3-methoxy-4-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzoate
CID 120894856
methyl 4-chloro-2-(2-methylpiperazin-1-yl)sulfonylbenzoate;hydrochloride
CID 119970165
1-(2-chlorophenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120894581
1-(2-chloro-5-methylphenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine
CID 120895074
1-(2-chloro-4-fluoro-5-methylphenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine
CID 120894952
1-(3-chloro-2-methylphenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120895215
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 4-chloro-2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzoate;hydrochloride?
The IUPAC name of methyl 4-chloro-2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzoate;hydrochloride (CID 120894717) is methyl 4-chloro-2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzoate;hydrochloride.
What is the SMILES notation for methyl 4-chloro-2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzoate;hydrochloride?
The canonical SMILES for methyl 4-chloro-2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzoate;hydrochloride is COC(=O)c1ccc(Cl)cc1S(=O)(=O)N1CCNCC1c1nccn1C.Cl.
What is the InChIKey of methyl 4-chloro-2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzoate;hydrochloride?
The InChIKey is VHZQIGCTSLPYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O4S.ClH/c1-20-7-6-19-15(20)13-10-18-5-8-21(13)26(23,24)14-9-11(17)3-4-12(14)16(22)25-2;/h3-4,6-7,9,13,18H,5,8,10H2,1-2H3;1H.
What are the key properties of methyl 4-chloro-2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzoate;hydrochloride?
methyl 4-chloro-2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzoate;hydrochloride has a molecular weight of 435.33 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzoate;hydrochloride is sourced from PubChem (CID 120894717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).