methyl 4-[4-(imidazo[1,2-a]pyridin-3-ylmethyl)piperazin-1-yl]sulfonylbenzoate

C20H22N4O4S — CID 71802157

IUPACmethyl 4-[4-(imidazo[1,2-a]pyridin-3-ylmethyl)piperazin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCN(Cc3cnc4ccccn34)CC2)cc1
InChIInChI=1S/C20H22N4O4S/c1-28-20(25)16-5-7-18(8-6-16)29(26,27)23-12-10-22(11-13-23)15-17-14-21-19-4-2-3-9-24(17)19/h2-9,14H,10-13,15H2,1H3
InChIKeyBRVKGMRMGMQSKT-UHFFFAOYSA-N
MW414.49 g/mol
LogP1.63
Rot. Bonds5

About methyl 4-[4-(imidazo[1,2-a]pyridin-3-ylmethyl)piperazin-1-yl]sulfonylbenzoate

methyl 4-[4-(imidazo[1,2-a]pyridin-3-ylmethyl)piperazin-1-yl]sulfonylbenzoate (PubChem CID 71802157) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is methyl 4-[4-(imidazo[1,2-a]pyridin-3-ylmethyl)piperazin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-[4-(imidazo[1,2-a]pyridin-3-ylmethyl)piperazin-1-yl]sulfonylbenzoate
PubChem CID71802157
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Namemethyl 4-[4-(imidazo[1,2-a]pyridin-3-ylmethyl)piperazin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCN(Cc3cnc4ccccn34)CC2)cc1
InChIInChI=1S/C20H22N4O4S/c1-28-20(25)16-5-7-18(8-6-16)29(26,27)23-12-10-22(11-13-23)15-17-14-21-19-4-2-3-9-24(17)19/h2-9,14H,10-13,15H2,1H3
InChIKeyBRVKGMRMGMQSKT-UHFFFAOYSA-N
XLogP1.63
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(imidazo[1,2-a]pyridin-3-ylmethyl)piperazin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 4-[4-(imidazo[1,2-a]pyridin-3-ylmethyl)piperazin-1-yl]sulfonylbenzoate (CID 71802157) is methyl 4-[4-(imidazo[1,2-a]pyridin-3-ylmethyl)piperazin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 4-[4-(imidazo[1,2-a]pyridin-3-ylmethyl)piperazin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 4-[4-(imidazo[1,2-a]pyridin-3-ylmethyl)piperazin-1-yl]sulfonylbenzoate is COC(=O)c1ccc(S(=O)(=O)N2CCN(Cc3cnc4ccccn34)CC2)cc1.
What is the InChIKey of methyl 4-[4-(imidazo[1,2-a]pyridin-3-ylmethyl)piperazin-1-yl]sulfonylbenzoate?
The InChIKey is BRVKGMRMGMQSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-28-20(25)16-5-7-18(8-6-16)29(26,27)23-12-10-22(11-13-23)15-17-14-21-19-4-2-3-9-24(17)19/h2-9,14H,10-13,15H2,1H3.
What are the key properties of methyl 4-[4-(imidazo[1,2-a]pyridin-3-ylmethyl)piperazin-1-yl]sulfonylbenzoate?
methyl 4-[4-(imidazo[1,2-a]pyridin-3-ylmethyl)piperazin-1-yl]sulfonylbenzoate has a molecular weight of 414.49 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(imidazo[1,2-a]pyridin-3-ylmethyl)piperazin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 71802157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).