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

C19H22N2O4S — CID 1236404

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-(3-methylphenyl)sulfonylpiperazine
SMILESCc1cccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C19H22N2O4S/c1-15-3-2-4-17(11-15)26(22,23)21-9-7-20(8-10-21)13-16-5-6-18-19(12-16)25-14-24-18/h2-6,11-12H,7-10,13-14H2,1H3
InChIKeyHEELEEVQFNZEBQ-UHFFFAOYSA-N
MW374.46 g/mol
LogP2.23
Rot. Bonds4

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

1-(1,3-benzodioxol-5-ylmethyl)-4-(3-methylphenyl)sulfonylpiperazine (PubChem CID 1236404) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-(3-methylphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-(3-methylphenyl)sulfonylpiperazine
PubChem CID1236404
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-(3-methylphenyl)sulfonylpiperazine
SMILESCc1cccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C19H22N2O4S/c1-15-3-2-4-17(11-15)26(22,23)21-9-7-20(8-10-21)13-16-5-6-18-19(12-16)25-14-24-18/h2-6,11-12H,7-10,13-14H2,1H3
InChIKeyHEELEEVQFNZEBQ-UHFFFAOYSA-N
XLogP2.23
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-(3-methylphenyl)sulfonylpiperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-(3-methylphenyl)sulfonylpiperazine (CID 1236404) is 1-(1,3-benzodioxol-5-ylmethyl)-4-(3-methylphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-(3-methylphenyl)sulfonylpiperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-(3-methylphenyl)sulfonylpiperazine is Cc1cccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-(3-methylphenyl)sulfonylpiperazine?
The InChIKey is HEELEEVQFNZEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-15-3-2-4-17(11-15)26(22,23)21-9-7-20(8-10-21)13-16-5-6-18-19(12-16)25-14-24-18/h2-6,11-12H,7-10,13-14H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-(3-methylphenyl)sulfonylpiperazine?
1-(1,3-benzodioxol-5-ylmethyl)-4-(3-methylphenyl)sulfonylpiperazine has a molecular weight of 374.46 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-4-(3-methylphenyl)sulfonylpiperazine is sourced from PubChem (CID 1236404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).