1-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dimethoxyphenyl)sulfonylpiperazine

C20H24N2O6S — CID 1076402

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dimethoxyphenyl)sulfonylpiperazine
SMILESCOc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1OC
InChIInChI=1S/C20H24N2O6S/c1-25-17-6-4-16(12-19(17)26-2)29(23,24)22-9-7-21(8-10-22)13-15-3-5-18-20(11-15)28-14-27-18/h3-6,11-12H,7-10,13-14H2,1-2H3
InChIKeyVCXFUNANQCIFOE-UHFFFAOYSA-N
MW420.49 g/mol
LogP1.94
Rot. Bonds6

About 1-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dimethoxyphenyl)sulfonylpiperazine

1-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dimethoxyphenyl)sulfonylpiperazine (PubChem CID 1076402) has the molecular formula C20H24N2O6S and a molecular weight of 420.49 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dimethoxyphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dimethoxyphenyl)sulfonylpiperazine
PubChem CID1076402
Molecular FormulaC20H24N2O6S
Molecular Weight420.49 g/mol
Exact Mass420.14
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dimethoxyphenyl)sulfonylpiperazine
SMILESCOc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1OC
InChIInChI=1S/C20H24N2O6S/c1-25-17-6-4-16(12-19(17)26-2)29(23,24)22-9-7-21(8-10-22)13-15-3-5-18-20(11-15)28-14-27-18/h3-6,11-12H,7-10,13-14H2,1-2H3
InChIKeyVCXFUNANQCIFOE-UHFFFAOYSA-N
XLogP1.94
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dimethoxyphenyl)sulfonylpiperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dimethoxyphenyl)sulfonylpiperazine (CID 1076402) is 1-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dimethoxyphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dimethoxyphenyl)sulfonylpiperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dimethoxyphenyl)sulfonylpiperazine is COc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1OC.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dimethoxyphenyl)sulfonylpiperazine?
The InChIKey is VCXFUNANQCIFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O6S/c1-25-17-6-4-16(12-19(17)26-2)29(23,24)22-9-7-21(8-10-22)13-15-3-5-18-20(11-15)28-14-27-18/h3-6,11-12H,7-10,13-14H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dimethoxyphenyl)sulfonylpiperazine?
1-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dimethoxyphenyl)sulfonylpiperazine has a molecular weight of 420.49 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dimethoxyphenyl)sulfonylpiperazine is sourced from PubChem (CID 1076402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).