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

C21H24N4O4S — CID 2426683

IUPACethyl 4-[4-(benzimidazol-1-ylmethyl)piperazin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(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
InChIKeyOTZPKGUDIUGFAZ-UHFFFAOYSA-N
MW428.51 g/mol
LogP2.18
Rot. Bonds6

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

ethyl 4-[4-(benzimidazol-1-ylmethyl)piperazin-1-yl]sulfonylbenzoate (PubChem CID 2426683) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is ethyl 4-[4-(benzimidazol-1-ylmethyl)piperazin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Nameethyl 4-[4-(benzimidazol-1-ylmethyl)piperazin-1-yl]sulfonylbenzoate
PubChem CID2426683
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Nameethyl 4-[4-(benzimidazol-1-ylmethyl)piperazin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(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
InChIKeyOTZPKGUDIUGFAZ-UHFFFAOYSA-N
XLogP2.18
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[4-(benzimidazol-1-ylmethyl)piperazin-1-yl]sulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(benzimidazol-1-ylmethyl)piperazin-1-yl]sulfonylbenzoate?
The IUPAC name of ethyl 4-[4-(benzimidazol-1-ylmethyl)piperazin-1-yl]sulfonylbenzoate (CID 2426683) is ethyl 4-[4-(benzimidazol-1-ylmethyl)piperazin-1-yl]sulfonylbenzoate.
What is the SMILES notation for ethyl 4-[4-(benzimidazol-1-ylmethyl)piperazin-1-yl]sulfonylbenzoate?
The canonical SMILES for ethyl 4-[4-(benzimidazol-1-ylmethyl)piperazin-1-yl]sulfonylbenzoate is CCOC(=O)c1ccc(S(=O)(=O)N2CCN(Cn3cnc4ccccc43)CC2)cc1.
What is the InChIKey of ethyl 4-[4-(benzimidazol-1-ylmethyl)piperazin-1-yl]sulfonylbenzoate?
The InChIKey is OTZPKGUDIUGFAZ-UHFFFAOYSA-N. 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.
What are the key properties of ethyl 4-[4-(benzimidazol-1-ylmethyl)piperazin-1-yl]sulfonylbenzoate?
ethyl 4-[4-(benzimidazol-1-ylmethyl)piperazin-1-yl]sulfonylbenzoate has a molecular weight of 428.51 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(benzimidazol-1-ylmethyl)piperazin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 2426683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).