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

C19H22N2O4S2 — CID 1263894

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylsulfanylphenyl)sulfonylpiperazine
SMILESCSc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C19H22N2O4S2/c1-26-16-3-5-17(6-4-16)27(22,23)21-10-8-20(9-11-21)13-15-2-7-18-19(12-15)25-14-24-18/h2-7,12H,8-11,13-14H2,1H3
InChIKeyMUQQAMPVUMLYOY-UHFFFAOYSA-N
MW406.53 g/mol
LogP2.64
Rot. Bonds5

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

1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylsulfanylphenyl)sulfonylpiperazine (PubChem CID 1263894) has the molecular formula C19H22N2O4S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylsulfanylphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylsulfanylphenyl)sulfonylpiperazine
PubChem CID1263894
Molecular FormulaC19H22N2O4S2
Molecular Weight406.53 g/mol
Exact Mass406.10
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylsulfanylphenyl)sulfonylpiperazine
SMILESCSc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C19H22N2O4S2/c1-26-16-3-5-17(6-4-16)27(22,23)21-10-8-20(9-11-21)13-15-2-7-18-19(12-15)25-14-24-18/h2-7,12H,8-11,13-14H2,1H3
InChIKeyMUQQAMPVUMLYOY-UHFFFAOYSA-N
XLogP2.64
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.64
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-(4-methylsulfanylphenyl)sulfonylpiperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylsulfanylphenyl)sulfonylpiperazine (CID 1263894) is 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylsulfanylphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylsulfanylphenyl)sulfonylpiperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylsulfanylphenyl)sulfonylpiperazine is CSc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylsulfanylphenyl)sulfonylpiperazine?
The InChIKey is MUQQAMPVUMLYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S2/c1-26-16-3-5-17(6-4-16)27(22,23)21-10-8-20(9-11-21)13-15-2-7-18-19(12-15)25-14-24-18/h2-7,12H,8-11,13-14H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylsulfanylphenyl)sulfonylpiperazine?
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylsulfanylphenyl)sulfonylpiperazine has a molecular weight of 406.53 g/mol, XLogP of 2.64, 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-(4-methylsulfanylphenyl)sulfonylpiperazine is sourced from PubChem (CID 1263894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).