1-(1,3-benzodioxol-5-ylmethyl)-4-(5-bromo-2-methoxyphenyl)sulfonylpiperazine

C19H21BrN2O5S — CID 1297088

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-(5-bromo-2-methoxyphenyl)sulfonylpiperazine
SMILESCOc1ccc(Br)cc1S(=O)(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H21BrN2O5S/c1-25-17-5-3-15(20)11-19(17)28(23,24)22-8-6-21(7-9-22)12-14-2-4-16-18(10-14)27-13-26-16/h2-5,10-11H,6-9,12-13H2,1H3
InChIKeySFZLMDRVDHUWGV-UHFFFAOYSA-N
MW469.36 g/mol
LogP2.69
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-4-(5-bromo-2-methoxyphenyl)sulfonylpiperazine

1-(1,3-benzodioxol-5-ylmethyl)-4-(5-bromo-2-methoxyphenyl)sulfonylpiperazine (PubChem CID 1297088) 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-(5-bromo-2-methoxyphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-(5-bromo-2-methoxyphenyl)sulfonylpiperazine
PubChem CID1297088
Molecular FormulaC19H21BrN2O5S
Molecular Weight469.36 g/mol
Exact Mass468.04
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-(5-bromo-2-methoxyphenyl)sulfonylpiperazine
SMILESCOc1ccc(Br)cc1S(=O)(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H21BrN2O5S/c1-25-17-5-3-15(20)11-19(17)28(23,24)22-8-6-21(7-9-22)12-14-2-4-16-18(10-14)27-13-26-16/h2-5,10-11H,6-9,12-13H2,1H3
InChIKeySFZLMDRVDHUWGV-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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-(5-bromo-2-methoxyphenyl)sulfonylpiperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-(5-bromo-2-methoxyphenyl)sulfonylpiperazine (CID 1297088) is 1-(1,3-benzodioxol-5-ylmethyl)-4-(5-bromo-2-methoxyphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-(5-bromo-2-methoxyphenyl)sulfonylpiperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-(5-bromo-2-methoxyphenyl)sulfonylpiperazine is COc1ccc(Br)cc1S(=O)(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-(5-bromo-2-methoxyphenyl)sulfonylpiperazine?
The InChIKey is SFZLMDRVDHUWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O5S/c1-25-17-5-3-15(20)11-19(17)28(23,24)22-8-6-21(7-9-22)12-14-2-4-16-18(10-14)27-13-26-16/h2-5,10-11H,6-9,12-13H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-(5-bromo-2-methoxyphenyl)sulfonylpiperazine?
1-(1,3-benzodioxol-5-ylmethyl)-4-(5-bromo-2-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-(5-bromo-2-methoxyphenyl)sulfonylpiperazine is sourced from PubChem (CID 1297088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).