1-[(3-bromo-4-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine

C19H23BrN2O3S — CID 1360988

IUPAC1-[(3-bromo-4-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine
SMILESCOc1ccc(CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1Br
InChIInChI=1S/C19H23BrN2O3S/c1-15-3-6-17(7-4-15)26(23,24)22-11-9-21(10-12-22)14-16-5-8-19(25-2)18(20)13-16/h3-8,13H,9-12,14H2,1-2H3
InChIKeyMXPFZKGBTAPXGI-UHFFFAOYSA-N
MW439.38 g/mol
LogP3.27
Rot. Bonds5

About 1-[(3-bromo-4-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine

1-[(3-bromo-4-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine (PubChem CID 1360988) has the molecular formula C19H23BrN2O3S and a molecular weight of 439.38 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[(3-bromo-4-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine
PubChem CID1360988
Molecular FormulaC19H23BrN2O3S
Molecular Weight439.38 g/mol
Exact Mass438.06
IUPAC Name1-[(3-bromo-4-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine
SMILESCOc1ccc(CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1Br
InChIInChI=1S/C19H23BrN2O3S/c1-15-3-6-17(7-4-15)26(23,24)22-11-9-21(10-12-22)14-16-5-8-19(25-2)18(20)13-16/h3-8,13H,9-12,14H2,1-2H3
InChIKeyMXPFZKGBTAPXGI-UHFFFAOYSA-N
XLogP3.27
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.38
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine?
The IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine (CID 1360988) is 1-[(3-bromo-4-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[(3-bromo-4-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine?
The canonical SMILES for 1-[(3-bromo-4-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine is COc1ccc(CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1Br.
What is the InChIKey of 1-[(3-bromo-4-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine?
The InChIKey is MXPFZKGBTAPXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O3S/c1-15-3-6-17(7-4-15)26(23,24)22-11-9-21(10-12-22)14-16-5-8-19(25-2)18(20)13-16/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of 1-[(3-bromo-4-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine?
1-[(3-bromo-4-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine has a molecular weight of 439.38 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine is sourced from PubChem (CID 1360988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).