1-(1,3-benzodioxol-5-ylmethyl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazine

C21H26N2O5S — CID 1306016

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazine
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H26N2O5S/c1-15-10-20(26-3)21(11-16(15)2)29(24,25)23-8-6-22(7-9-23)13-17-4-5-18-19(12-17)28-14-27-18/h4-5,10-12H,6-9,13-14H2,1-3H3
InChIKeyNCKTULMHFPQZGF-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.55
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazine

1-(1,3-benzodioxol-5-ylmethyl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazine (PubChem CID 1306016) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazine
PubChem CID1306016
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazine
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H26N2O5S/c1-15-10-20(26-3)21(11-16(15)2)29(24,25)23-8-6-22(7-9-23)13-17-4-5-18-19(12-17)28-14-27-18/h4-5,10-12H,6-9,13-14H2,1-3H3
InChIKeyNCKTULMHFPQZGF-UHFFFAOYSA-N
XLogP2.55
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazine (CID 1306016) is 1-(1,3-benzodioxol-5-ylmethyl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazine is COc1cc(C)c(C)cc1S(=O)(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazine?
The InChIKey is NCKTULMHFPQZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-15-10-20(26-3)21(11-16(15)2)29(24,25)23-8-6-22(7-9-23)13-17-4-5-18-19(12-17)28-14-27-18/h4-5,10-12H,6-9,13-14H2,1-3H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazine?
1-(1,3-benzodioxol-5-ylmethyl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazine has a molecular weight of 418.52 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazine is sourced from PubChem (CID 1306016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).