1-(benzenesulfonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazine

C18H20N2O4S — CID 1131717

IUPAC1-(benzenesulfonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazine
SMILESO=S(=O)(c1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H20N2O4S/c21-25(22,16-4-2-1-3-5-16)20-10-8-19(9-11-20)13-15-6-7-17-18(12-15)24-14-23-17/h1-7,12H,8-11,13-14H2
InChIKeyOEMVHNGCXFDGTI-UHFFFAOYSA-N
MW360.44 g/mol
LogP1.92
Rot. Bonds4

About 1-(benzenesulfonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazine

1-(benzenesulfonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazine (PubChem CID 1131717) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazine
PubChem CID1131717
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name1-(benzenesulfonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazine
SMILESO=S(=O)(c1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H20N2O4S/c21-25(22,16-4-2-1-3-5-16)20-10-8-19(9-11-20)13-15-6-7-17-18(12-15)24-14-23-17/h1-7,12H,8-11,13-14H2
InChIKeyOEMVHNGCXFDGTI-UHFFFAOYSA-N
XLogP1.92
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazine?
The IUPAC name of 1-(benzenesulfonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazine (CID 1131717) is 1-(benzenesulfonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazine.
What is the SMILES notation for 1-(benzenesulfonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazine?
The canonical SMILES for 1-(benzenesulfonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazine is O=S(=O)(c1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-(benzenesulfonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazine?
The InChIKey is OEMVHNGCXFDGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c21-25(22,16-4-2-1-3-5-16)20-10-8-19(9-11-20)13-15-6-7-17-18(12-15)24-14-23-17/h1-7,12H,8-11,13-14H2.
What are the key properties of 1-(benzenesulfonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazine?
1-(benzenesulfonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazine has a molecular weight of 360.44 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazine is sourced from PubChem (CID 1131717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).