ethyl 4-[4-(benzimidazol-1-ylmethyl)piperazin-4-ium-1-yl]sulfonylbenzoate

C21H25N4O4S+ — CID 2426682

IUPACethyl 4-[4-(benzimidazol-1-ylmethyl)piperazin-4-ium-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CC[NH+](Cn3cnc4ccccc43)CC2)cc1
InChIInChI=1S/C21H24N4O4S/c1-2-29-21(26)17-7-9-18(10-8-17)30(27,28)25-13-11-23(12-14-25)16-24-15-22-19-5-3-4-6-20(19)24/h3-10,15H,2,11-14,16H2,1H3/p+1
InChIKeyOTZPKGUDIUGFAZ-UHFFFAOYSA-O
MW429.52 g/mol
LogP0.76
Rot. Bonds6

About ethyl 4-[4-(benzimidazol-1-ylmethyl)piperazin-4-ium-1-yl]sulfonylbenzoate

ethyl 4-[4-(benzimidazol-1-ylmethyl)piperazin-4-ium-1-yl]sulfonylbenzoate (PubChem CID 2426682) has the molecular formula C21H25N4O4S+ and a molecular weight of 429.52 g/mol. Its IUPAC name is ethyl 4-[4-(benzimidazol-1-ylmethyl)piperazin-4-ium-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Nameethyl 4-[4-(benzimidazol-1-ylmethyl)piperazin-4-ium-1-yl]sulfonylbenzoate
PubChem CID2426682
Molecular FormulaC21H25N4O4S+
Molecular Weight429.52 g/mol
Exact Mass429.16
IUPAC Nameethyl 4-[4-(benzimidazol-1-ylmethyl)piperazin-4-ium-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CC[NH+](Cn3cnc4ccccc43)CC2)cc1
InChIInChI=1S/C21H24N4O4S/c1-2-29-21(26)17-7-9-18(10-8-17)30(27,28)25-13-11-23(12-14-25)16-24-15-22-19-5-3-4-6-20(19)24/h3-10,15H,2,11-14,16H2,1H3/p+1
InChIKeyOTZPKGUDIUGFAZ-UHFFFAOYSA-O
XLogP0.76
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(benzimidazol-1-ylmethyl)piperazin-4-ium-1-yl]sulfonylbenzoate?
The IUPAC name of ethyl 4-[4-(benzimidazol-1-ylmethyl)piperazin-4-ium-1-yl]sulfonylbenzoate (CID 2426682) is ethyl 4-[4-(benzimidazol-1-ylmethyl)piperazin-4-ium-1-yl]sulfonylbenzoate.
What is the SMILES notation for ethyl 4-[4-(benzimidazol-1-ylmethyl)piperazin-4-ium-1-yl]sulfonylbenzoate?
The canonical SMILES for ethyl 4-[4-(benzimidazol-1-ylmethyl)piperazin-4-ium-1-yl]sulfonylbenzoate is CCOC(=O)c1ccc(S(=O)(=O)N2CC[NH+](Cn3cnc4ccccc43)CC2)cc1.
What is the InChIKey of ethyl 4-[4-(benzimidazol-1-ylmethyl)piperazin-4-ium-1-yl]sulfonylbenzoate?
The InChIKey is OTZPKGUDIUGFAZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24N4O4S/c1-2-29-21(26)17-7-9-18(10-8-17)30(27,28)25-13-11-23(12-14-25)16-24-15-22-19-5-3-4-6-20(19)24/h3-10,15H,2,11-14,16H2,1H3/p+1.
What are the key properties of ethyl 4-[4-(benzimidazol-1-ylmethyl)piperazin-4-ium-1-yl]sulfonylbenzoate?
ethyl 4-[4-(benzimidazol-1-ylmethyl)piperazin-4-ium-1-yl]sulfonylbenzoate has a molecular weight of 429.52 g/mol, XLogP of 0.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(benzimidazol-1-ylmethyl)piperazin-4-ium-1-yl]sulfonylbenzoate is sourced from PubChem (CID 2426682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).