1-[(5-bromo-2-methoxyphenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine

C18H20BrFN2O3S — CID 2167956

IUPAC1-[(5-bromo-2-methoxyphenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine
SMILESCOc1ccc(Br)cc1CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H20BrFN2O3S/c1-25-18-7-2-15(19)12-14(18)13-21-8-10-22(11-9-21)26(23,24)17-5-3-16(20)4-6-17/h2-7,12H,8-11,13H2,1H3
InChIKeyDIXILQJKECWXSA-UHFFFAOYSA-N
MW443.34 g/mol
LogP3.10
Rot. Bonds5

About 1-[(5-bromo-2-methoxyphenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine

1-[(5-bromo-2-methoxyphenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine (PubChem CID 2167956) has the molecular formula C18H20BrFN2O3S and a molecular weight of 443.34 g/mol. Its IUPAC name is 1-[(5-bromo-2-methoxyphenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[(5-bromo-2-methoxyphenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine
PubChem CID2167956
Molecular FormulaC18H20BrFN2O3S
Molecular Weight443.34 g/mol
Exact Mass442.04
IUPAC Name1-[(5-bromo-2-methoxyphenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine
SMILESCOc1ccc(Br)cc1CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H20BrFN2O3S/c1-25-18-7-2-15(19)12-14(18)13-21-8-10-22(11-9-21)26(23,24)17-5-3-16(20)4-6-17/h2-7,12H,8-11,13H2,1H3
InChIKeyDIXILQJKECWXSA-UHFFFAOYSA-N
XLogP3.10
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.34
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine?
The IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine (CID 2167956) is 1-[(5-bromo-2-methoxyphenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[(5-bromo-2-methoxyphenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine?
The canonical SMILES for 1-[(5-bromo-2-methoxyphenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine is COc1ccc(Br)cc1CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[(5-bromo-2-methoxyphenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine?
The InChIKey is DIXILQJKECWXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrFN2O3S/c1-25-18-7-2-15(19)12-14(18)13-21-8-10-22(11-9-21)26(23,24)17-5-3-16(20)4-6-17/h2-7,12H,8-11,13H2,1H3.
What are the key properties of 1-[(5-bromo-2-methoxyphenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine?
1-[(5-bromo-2-methoxyphenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine has a molecular weight of 443.34 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-methoxyphenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine is sourced from PubChem (CID 2167956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).