ethyl 4-[4-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]sulfonylbenzoate

C21H24N2O7S — CID 2465454

IUPACethyl 4-[4-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(Cc3cc4c(cc3O)OCO4)CC2)cc1
InChIInChI=1S/C21H24N2O7S/c1-2-28-21(25)15-3-5-17(6-4-15)31(26,27)23-9-7-22(8-10-23)13-16-11-19-20(12-18(16)24)30-14-29-19/h3-6,11-12,24H,2,7-10,13-14H2,1H3
InChIKeyZWOIMYRGHCTTDV-UHFFFAOYSA-N
MW448.50 g/mol
LogP1.80
Rot. Bonds6

About ethyl 4-[4-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]sulfonylbenzoate

ethyl 4-[4-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]sulfonylbenzoate (PubChem CID 2465454) has the molecular formula C21H24N2O7S and a molecular weight of 448.50 g/mol. Its IUPAC name is ethyl 4-[4-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Nameethyl 4-[4-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]sulfonylbenzoate
PubChem CID2465454
Molecular FormulaC21H24N2O7S
Molecular Weight448.50 g/mol
Exact Mass448.13
IUPAC Nameethyl 4-[4-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(Cc3cc4c(cc3O)OCO4)CC2)cc1
InChIInChI=1S/C21H24N2O7S/c1-2-28-21(25)15-3-5-17(6-4-15)31(26,27)23-9-7-22(8-10-23)13-16-11-19-20(12-18(16)24)30-14-29-19/h3-6,11-12,24H,2,7-10,13-14H2,1H3
InChIKeyZWOIMYRGHCTTDV-UHFFFAOYSA-N
XLogP1.80
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]sulfonylbenzoate?
The IUPAC name of ethyl 4-[4-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]sulfonylbenzoate (CID 2465454) is ethyl 4-[4-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]sulfonylbenzoate.
What is the SMILES notation for ethyl 4-[4-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]sulfonylbenzoate?
The canonical SMILES for ethyl 4-[4-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]sulfonylbenzoate is CCOC(=O)c1ccc(S(=O)(=O)N2CCN(Cc3cc4c(cc3O)OCO4)CC2)cc1.
What is the InChIKey of ethyl 4-[4-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]sulfonylbenzoate?
The InChIKey is ZWOIMYRGHCTTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O7S/c1-2-28-21(25)15-3-5-17(6-4-15)31(26,27)23-9-7-22(8-10-23)13-16-11-19-20(12-18(16)24)30-14-29-19/h3-6,11-12,24H,2,7-10,13-14H2,1H3.
What are the key properties of ethyl 4-[4-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]sulfonylbenzoate?
ethyl 4-[4-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]sulfonylbenzoate has a molecular weight of 448.50 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 2465454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).