ethyl 4-[4-[3-(benzimidazol-1-yl)propylcarbamoyl]piperazin-1-yl]sulfonylbenzoate

C24H29N5O5S — CID 55457895

IUPACethyl 4-[4-[3-(benzimidazol-1-yl)propylcarbamoyl]piperazin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)NCCCn3cnc4ccccc43)CC2)cc1
InChIInChI=1S/C24H29N5O5S/c1-2-34-23(30)19-8-10-20(11-9-19)35(32,33)29-16-14-27(15-17-29)24(31)25-12-5-13-28-18-26-21-6-3-4-7-22(21)28/h3-4,6-11,18H,2,5,12-17H2,1H3,(H,25,31)
InChIKeyXEDZZRRXPWSBMA-UHFFFAOYSA-N
MW499.59 g/mol
LogP2.32
Rot. Bonds8

About ethyl 4-[4-[3-(benzimidazol-1-yl)propylcarbamoyl]piperazin-1-yl]sulfonylbenzoate

ethyl 4-[4-[3-(benzimidazol-1-yl)propylcarbamoyl]piperazin-1-yl]sulfonylbenzoate (PubChem CID 55457895) has the molecular formula C24H29N5O5S and a molecular weight of 499.59 g/mol. Its IUPAC name is ethyl 4-[4-[3-(benzimidazol-1-yl)propylcarbamoyl]piperazin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Nameethyl 4-[4-[3-(benzimidazol-1-yl)propylcarbamoyl]piperazin-1-yl]sulfonylbenzoate
PubChem CID55457895
Molecular FormulaC24H29N5O5S
Molecular Weight499.59 g/mol
Exact Mass499.19
IUPAC Nameethyl 4-[4-[3-(benzimidazol-1-yl)propylcarbamoyl]piperazin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)NCCCn3cnc4ccccc43)CC2)cc1
InChIInChI=1S/C24H29N5O5S/c1-2-34-23(30)19-8-10-20(11-9-19)35(32,33)29-16-14-27(15-17-29)24(31)25-12-5-13-28-18-26-21-6-3-4-7-22(21)28/h3-4,6-11,18H,2,5,12-17H2,1H3,(H,25,31)
InChIKeyXEDZZRRXPWSBMA-UHFFFAOYSA-N
XLogP2.32
TPSA113.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[4-(benzimidazol-1-ylmethyl)piperazin-4-ium-1-yl]sulfonylbenzoate
CID 2426682
ethyl 4-[4-(propylcarbamoyl)piperazin-1-yl]sulfonylbenzoate
CID 4799114
N-[3-(benzimidazol-1-yl)propyl]-4-(2-fluorophenyl)sulfonylpiperazine-1-carboxamide
CID 55457370
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(benzimidazol-1-yl)propyl]propanamide
CID 24553342
1-(benzenesulfonyl)-N-[3-(benzimidazol-1-yl)propyl]piperidine-4-carboxamide
CID 55408023
N-[3-(benzimidazol-1-yl)propyl]-4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazine-1-carboxamide
CID 86879784
ethyl 4-[[[2-(benzimidazol-1-yl)acetyl]amino]sulfamoyl]benzoate
CID 8823036
ethyl 4-(4-pentylpiperazin-1-yl)sulfonylbenzoate
CID 78821246
ethyl 4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzoate
CID 3890303
ethyl 4-[4-[2-oxo-2-(pentylamino)ethyl]piperazin-1-yl]sulfonylbenzoate
CID 8819134
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
ethyl 4-[4-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 55660394

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[3-(benzimidazol-1-yl)propylcarbamoyl]piperazin-1-yl]sulfonylbenzoate?
The IUPAC name of ethyl 4-[4-[3-(benzimidazol-1-yl)propylcarbamoyl]piperazin-1-yl]sulfonylbenzoate (CID 55457895) is ethyl 4-[4-[3-(benzimidazol-1-yl)propylcarbamoyl]piperazin-1-yl]sulfonylbenzoate.
What is the SMILES notation for ethyl 4-[4-[3-(benzimidazol-1-yl)propylcarbamoyl]piperazin-1-yl]sulfonylbenzoate?
The canonical SMILES for ethyl 4-[4-[3-(benzimidazol-1-yl)propylcarbamoyl]piperazin-1-yl]sulfonylbenzoate is CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)NCCCn3cnc4ccccc43)CC2)cc1.
What is the InChIKey of ethyl 4-[4-[3-(benzimidazol-1-yl)propylcarbamoyl]piperazin-1-yl]sulfonylbenzoate?
The InChIKey is XEDZZRRXPWSBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O5S/c1-2-34-23(30)19-8-10-20(11-9-19)35(32,33)29-16-14-27(15-17-29)24(31)25-12-5-13-28-18-26-21-6-3-4-7-22(21)28/h3-4,6-11,18H,2,5,12-17H2,1H3,(H,25,31).
What are the key properties of ethyl 4-[4-[3-(benzimidazol-1-yl)propylcarbamoyl]piperazin-1-yl]sulfonylbenzoate?
ethyl 4-[4-[3-(benzimidazol-1-yl)propylcarbamoyl]piperazin-1-yl]sulfonylbenzoate has a molecular weight of 499.59 g/mol, XLogP of 2.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[3-(benzimidazol-1-yl)propylcarbamoyl]piperazin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 55457895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).