1-benzylsulfonyl-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine

C19H23BrN2O3S — CID 2901567

IUPAC1-benzylsulfonyl-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine
SMILESCOc1ccc(Br)cc1CN1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C19H23BrN2O3S/c1-25-19-8-7-18(20)13-17(19)14-21-9-11-22(12-10-21)26(23,24)15-16-5-3-2-4-6-16/h2-8,13H,9-12,14-15H2,1H3
InChIKeyUAZRCRPGTJUHMX-UHFFFAOYSA-N
MW439.38 g/mol
LogP3.11
Rot. Bonds6

About 1-benzylsulfonyl-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine

1-benzylsulfonyl-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine (PubChem CID 2901567) has the molecular formula C19H23BrN2O3S and a molecular weight of 439.38 g/mol. Its IUPAC name is 1-benzylsulfonyl-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-benzylsulfonyl-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine
PubChem CID2901567
Molecular FormulaC19H23BrN2O3S
Molecular Weight439.38 g/mol
Exact Mass438.06
IUPAC Name1-benzylsulfonyl-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine
SMILESCOc1ccc(Br)cc1CN1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C19H23BrN2O3S/c1-25-19-8-7-18(20)13-17(19)14-21-9-11-22(12-10-21)26(23,24)15-16-5-3-2-4-6-16/h2-8,13H,9-12,14-15H2,1H3
InChIKeyUAZRCRPGTJUHMX-UHFFFAOYSA-N
XLogP3.11
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.38
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine?
The IUPAC name of 1-benzylsulfonyl-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine (CID 2901567) is 1-benzylsulfonyl-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine.
What is the SMILES notation for 1-benzylsulfonyl-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine?
The canonical SMILES for 1-benzylsulfonyl-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine is COc1ccc(Br)cc1CN1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of 1-benzylsulfonyl-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine?
The InChIKey is UAZRCRPGTJUHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O3S/c1-25-19-8-7-18(20)13-17(19)14-21-9-11-22(12-10-21)26(23,24)15-16-5-3-2-4-6-16/h2-8,13H,9-12,14-15H2,1H3.
What are the key properties of 1-benzylsulfonyl-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine?
1-benzylsulfonyl-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine has a molecular weight of 439.38 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine is sourced from PubChem (CID 2901567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).