methyl 3-methoxy-4-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzoate

C17H22N4O5S — CID 120894856

IUPACmethyl 3-methoxy-4-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCNCC2c2nccn2C)c(OC)c1
InChIInChI=1S/C17H22N4O5S/c1-20-8-7-19-16(20)13-11-18-6-9-21(13)27(23,24)15-5-4-12(17(22)26-3)10-14(15)25-2/h4-5,7-8,10,13,18H,6,9,11H2,1-3H3
InChIKeySZUKSGHSMKJLIL-UHFFFAOYSA-N
MW394.45 g/mol
LogP0.55
Rot. Bonds5

About methyl 3-methoxy-4-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzoate

methyl 3-methoxy-4-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzoate (PubChem CID 120894856) has the molecular formula C17H22N4O5S and a molecular weight of 394.45 g/mol. Its IUPAC name is methyl 3-methoxy-4-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 3-methoxy-4-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzoate
PubChem CID120894856
Molecular FormulaC17H22N4O5S
Molecular Weight394.45 g/mol
Exact Mass394.13
IUPAC Namemethyl 3-methoxy-4-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCNCC2c2nccn2C)c(OC)c1
InChIInChI=1S/C17H22N4O5S/c1-20-8-7-19-16(20)13-11-18-6-9-21(13)27(23,24)15-5-4-12(17(22)26-3)10-14(15)25-2/h4-5,7-8,10,13,18H,6,9,11H2,1-3H3
InChIKeySZUKSGHSMKJLIL-UHFFFAOYSA-N
XLogP0.55
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 4-chloro-2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzoate;hydrochloride
CID 120894717
methyl 5-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylthiophene-3-carboxylate
CID 120895246
1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120895103
methyl 2-methyl-4-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzoate
CID 120895152
1-[2-(2-methoxyethoxy)phenyl]sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120894537
methyl 2-methyl-5-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzoate;hydrochloride
CID 120894961
1-(3-fluoro-4-methoxyphenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120894875
1-(4-chloro-2-fluorophenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine
CID 120894990
1-(2-methoxy-4,6-dimethylphenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120894767
1-(2-chloro-5-methylphenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine
CID 120895074
1-(2-chlorophenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120894581
1-(5-chloro-2-methylphenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine
CID 120894890

Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-4-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 3-methoxy-4-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzoate (CID 120894856) is methyl 3-methoxy-4-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 3-methoxy-4-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 3-methoxy-4-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzoate is COC(=O)c1ccc(S(=O)(=O)N2CCNCC2c2nccn2C)c(OC)c1.
What is the InChIKey of methyl 3-methoxy-4-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzoate?
The InChIKey is SZUKSGHSMKJLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O5S/c1-20-8-7-19-16(20)13-11-18-6-9-21(13)27(23,24)15-5-4-12(17(22)26-3)10-14(15)25-2/h4-5,7-8,10,13,18H,6,9,11H2,1-3H3.
What are the key properties of methyl 3-methoxy-4-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzoate?
methyl 3-methoxy-4-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzoate has a molecular weight of 394.45 g/mol, XLogP of 0.55, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-4-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 120894856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).