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

C18H19FN2O4S — CID 1150449

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)sulfonylpiperazine
SMILESO=S(=O)(c1ccc(F)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H19FN2O4S/c19-15-2-4-16(5-3-15)26(22,23)21-9-7-20(8-10-21)12-14-1-6-17-18(11-14)25-13-24-17/h1-6,11H,7-10,12-13H2
InChIKeyWIMKCYAHZWHUIO-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.06
Rot. Bonds4

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

1-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)sulfonylpiperazine (PubChem CID 1150449) has the molecular formula C18H19FN2O4S and a molecular weight of 378.43 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)sulfonylpiperazine
PubChem CID1150449
Molecular FormulaC18H19FN2O4S
Molecular Weight378.43 g/mol
Exact Mass378.10
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)sulfonylpiperazine
SMILESO=S(=O)(c1ccc(F)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H19FN2O4S/c19-15-2-4-16(5-3-15)26(22,23)21-9-7-20(8-10-21)12-14-1-6-17-18(11-14)25-13-24-17/h1-6,11H,7-10,12-13H2
InChIKeyWIMKCYAHZWHUIO-UHFFFAOYSA-N
XLogP2.06
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.06
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-(4-fluorophenyl)sulfonylpiperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)sulfonylpiperazine (CID 1150449) is 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)sulfonylpiperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)sulfonylpiperazine is O=S(=O)(c1ccc(F)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)sulfonylpiperazine?
The InChIKey is WIMKCYAHZWHUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O4S/c19-15-2-4-16(5-3-15)26(22,23)21-9-7-20(8-10-21)12-14-1-6-17-18(11-14)25-13-24-17/h1-6,11H,7-10,12-13H2.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)sulfonylpiperazine?
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)sulfonylpiperazine has a molecular weight of 378.43 g/mol, XLogP of 2.06, 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-(4-fluorophenyl)sulfonylpiperazine is sourced from PubChem (CID 1150449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).