1-(1,3-benzodioxol-5-ylmethyl)-4-(3-bromo-4-methoxyphenyl)sulfonylpiperazine

C19H21BrN2O5S — CID 1075845

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-(3-bromo-4-methoxyphenyl)sulfonylpiperazine
SMILESCOc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1Br
InChIInChI=1S/C19H21BrN2O5S/c1-25-17-5-3-15(11-16(17)20)28(23,24)22-8-6-21(7-9-22)12-14-2-4-18-19(10-14)27-13-26-18/h2-5,10-11H,6-9,12-13H2,1H3
InChIKeyHWTNTIZNTXXIMC-UHFFFAOYSA-N
MW469.36 g/mol
LogP2.69
Rot. Bonds5

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

1-(1,3-benzodioxol-5-ylmethyl)-4-(3-bromo-4-methoxyphenyl)sulfonylpiperazine (PubChem CID 1075845) has the molecular formula C19H21BrN2O5S and a molecular weight of 469.36 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-(3-bromo-4-methoxyphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-(3-bromo-4-methoxyphenyl)sulfonylpiperazine
PubChem CID1075845
Molecular FormulaC19H21BrN2O5S
Molecular Weight469.36 g/mol
Exact Mass468.04
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-(3-bromo-4-methoxyphenyl)sulfonylpiperazine
SMILESCOc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1Br
InChIInChI=1S/C19H21BrN2O5S/c1-25-17-5-3-15(11-16(17)20)28(23,24)22-8-6-21(7-9-22)12-14-2-4-18-19(10-14)27-13-26-18/h2-5,10-11H,6-9,12-13H2,1H3
InChIKeyHWTNTIZNTXXIMC-UHFFFAOYSA-N
XLogP2.69
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.36
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(1,3-benzodioxol-5-ylmethyl)-4-(3-bromo-4-methoxyphenyl)sulfonylpiperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-(3-bromo-4-methoxyphenyl)sulfonylpiperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-(3-bromo-4-methoxyphenyl)sulfonylpiperazine (CID 1075845) is 1-(1,3-benzodioxol-5-ylmethyl)-4-(3-bromo-4-methoxyphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-(3-bromo-4-methoxyphenyl)sulfonylpiperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-(3-bromo-4-methoxyphenyl)sulfonylpiperazine is COc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1Br.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-(3-bromo-4-methoxyphenyl)sulfonylpiperazine?
The InChIKey is HWTNTIZNTXXIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O5S/c1-25-17-5-3-15(11-16(17)20)28(23,24)22-8-6-21(7-9-22)12-14-2-4-18-19(10-14)27-13-26-18/h2-5,10-11H,6-9,12-13H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-(3-bromo-4-methoxyphenyl)sulfonylpiperazine?
1-(1,3-benzodioxol-5-ylmethyl)-4-(3-bromo-4-methoxyphenyl)sulfonylpiperazine has a molecular weight of 469.36 g/mol, XLogP of 2.69, 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-(3-bromo-4-methoxyphenyl)sulfonylpiperazine is sourced from PubChem (CID 1075845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).