4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-2,6-dimethoxyphenol

C19H24N2O5S — CID 1074782

IUPAC4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-2,6-dimethoxyphenol
SMILESCOc1cc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc(OC)c1O
InChIInChI=1S/C19H24N2O5S/c1-25-17-12-15(13-18(26-2)19(17)22)14-20-8-10-21(11-9-20)27(23,24)16-6-4-3-5-7-16/h3-7,12-13,22H,8-11,14H2,1-2H3
InChIKeySAJJRDVBOOACPT-UHFFFAOYSA-N
MW392.48 g/mol
LogP1.92
Rot. Bonds6

About 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-2,6-dimethoxyphenol

4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-2,6-dimethoxyphenol (PubChem CID 1074782) has the molecular formula C19H24N2O5S and a molecular weight of 392.48 g/mol. Its IUPAC name is 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-2,6-dimethoxyphenol.

Molecular Properties

Compound Name4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-2,6-dimethoxyphenol
PubChem CID1074782
Molecular FormulaC19H24N2O5S
Molecular Weight392.48 g/mol
Exact Mass392.14
IUPAC Name4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-2,6-dimethoxyphenol
SMILESCOc1cc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc(OC)c1O
InChIInChI=1S/C19H24N2O5S/c1-25-17-12-15(13-18(26-2)19(17)22)14-20-8-10-21(11-9-20)27(23,24)16-6-4-3-5-7-16/h3-7,12-13,22H,8-11,14H2,1-2H3
InChIKeySAJJRDVBOOACPT-UHFFFAOYSA-N
XLogP1.92
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-2,6-dimethoxyphenol?
The IUPAC name of 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-2,6-dimethoxyphenol (CID 1074782) is 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-2,6-dimethoxyphenol.
What is the SMILES notation for 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-2,6-dimethoxyphenol?
The canonical SMILES for 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-2,6-dimethoxyphenol is COc1cc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc(OC)c1O.
What is the InChIKey of 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-2,6-dimethoxyphenol?
The InChIKey is SAJJRDVBOOACPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5S/c1-25-17-12-15(13-18(26-2)19(17)22)14-20-8-10-21(11-9-20)27(23,24)16-6-4-3-5-7-16/h3-7,12-13,22H,8-11,14H2,1-2H3.
What are the key properties of 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-2,6-dimethoxyphenol?
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-2,6-dimethoxyphenol has a molecular weight of 392.48 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-2,6-dimethoxyphenol is sourced from PubChem (CID 1074782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).