1-benzyl-4-(5-bromo-2-methoxyphenyl)sulfonylpiperazine

C18H21BrN2O3S — CID 1115757

IUPAC1-benzyl-4-(5-bromo-2-methoxyphenyl)sulfonylpiperazine
SMILESCOc1ccc(Br)cc1S(=O)(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H21BrN2O3S/c1-24-17-8-7-16(19)13-18(17)25(22,23)21-11-9-20(10-12-21)14-15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3
InChIKeyPRBKMPQMSJXQJJ-UHFFFAOYSA-N
MW425.35 g/mol
LogP2.96
Rot. Bonds5

About 1-benzyl-4-(5-bromo-2-methoxyphenyl)sulfonylpiperazine

1-benzyl-4-(5-bromo-2-methoxyphenyl)sulfonylpiperazine (PubChem CID 1115757) has the molecular formula C18H21BrN2O3S and a molecular weight of 425.35 g/mol. Its IUPAC name is 1-benzyl-4-(5-bromo-2-methoxyphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-benzyl-4-(5-bromo-2-methoxyphenyl)sulfonylpiperazine
PubChem CID1115757
Molecular FormulaC18H21BrN2O3S
Molecular Weight425.35 g/mol
Exact Mass424.05
IUPAC Name1-benzyl-4-(5-bromo-2-methoxyphenyl)sulfonylpiperazine
SMILESCOc1ccc(Br)cc1S(=O)(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H21BrN2O3S/c1-24-17-8-7-16(19)13-18(17)25(22,23)21-11-9-20(10-12-21)14-15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3
InChIKeyPRBKMPQMSJXQJJ-UHFFFAOYSA-N
XLogP2.96
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.35
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(5-bromo-2-methoxyphenyl)sulfonylpiperazine?
The IUPAC name of 1-benzyl-4-(5-bromo-2-methoxyphenyl)sulfonylpiperazine (CID 1115757) is 1-benzyl-4-(5-bromo-2-methoxyphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-benzyl-4-(5-bromo-2-methoxyphenyl)sulfonylpiperazine?
The canonical SMILES for 1-benzyl-4-(5-bromo-2-methoxyphenyl)sulfonylpiperazine is COc1ccc(Br)cc1S(=O)(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-4-(5-bromo-2-methoxyphenyl)sulfonylpiperazine?
The InChIKey is PRBKMPQMSJXQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O3S/c1-24-17-8-7-16(19)13-18(17)25(22,23)21-11-9-20(10-12-21)14-15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3.
What are the key properties of 1-benzyl-4-(5-bromo-2-methoxyphenyl)sulfonylpiperazine?
1-benzyl-4-(5-bromo-2-methoxyphenyl)sulfonylpiperazine has a molecular weight of 425.35 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(5-bromo-2-methoxyphenyl)sulfonylpiperazine is sourced from PubChem (CID 1115757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).