6-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol

C22H22N2O5S — CID 42994897

IUPAC6-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol
SMILESO=S(=O)(c1ccc2ccccc2c1)N1CCN(Cc2cc3c(cc2O)OCO3)CC1
InChIInChI=1S/C22H22N2O5S/c25-20-13-22-21(28-15-29-22)12-18(20)14-23-7-9-24(10-8-23)30(26,27)19-6-5-16-3-1-2-4-17(16)11-19/h1-6,11-13,25H,7-10,14-15H2
InChIKeyBLBUNGFMIZETBN-UHFFFAOYSA-N
MW426.49 g/mol
LogP2.78
Rot. Bonds4

About 6-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol

6-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol (PubChem CID 42994897) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is 6-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol
PubChem CID42994897
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Name6-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol
SMILESO=S(=O)(c1ccc2ccccc2c1)N1CCN(Cc2cc3c(cc2O)OCO3)CC1
InChIInChI=1S/C22H22N2O5S/c25-20-13-22-21(28-15-29-22)12-18(20)14-23-7-9-24(10-8-23)30(26,27)19-6-5-16-3-1-2-4-17(16)11-19/h1-6,11-13,25H,7-10,14-15H2
InChIKeyBLBUNGFMIZETBN-UHFFFAOYSA-N
XLogP2.78
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 6-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol?
The IUPAC name of 6-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol (CID 42994897) is 6-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol is O=S(=O)(c1ccc2ccccc2c1)N1CCN(Cc2cc3c(cc2O)OCO3)CC1.
What is the InChIKey of 6-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol?
The InChIKey is BLBUNGFMIZETBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S/c25-20-13-22-21(28-15-29-22)12-18(20)14-23-7-9-24(10-8-23)30(26,27)19-6-5-16-3-1-2-4-17(16)11-19/h1-6,11-13,25H,7-10,14-15H2.
What are the key properties of 6-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol?
6-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol has a molecular weight of 426.49 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol is sourced from PubChem (CID 42994897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).