1-(3-bromophenyl)sulfonyl-4-(6-methyl-2-pyridinyl)piperazine

C16H18BrN3O2S — CID 5003389

IUPAC1-(3-bromophenyl)sulfonyl-4-(6-methyl-2-pyridinyl)piperazine
SMILESCc1cccc(N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)n1
InChIInChI=1S/C16H18BrN3O2S/c1-13-4-2-7-16(18-13)19-8-10-20(11-9-19)23(21,22)15-6-3-5-14(17)12-15/h2-7,12H,8-11H2,1H3
InChIKeyQMYFOMGBNOLLKU-UHFFFAOYSA-N
MW396.31 g/mol
LogP2.66
Rot. Bonds3

About 1-(3-bromophenyl)sulfonyl-4-(6-methyl-2-pyridinyl)piperazine

1-(3-bromophenyl)sulfonyl-4-(6-methyl-2-pyridinyl)piperazine (PubChem CID 5003389) has the molecular formula C16H18BrN3O2S and a molecular weight of 396.31 g/mol. Its IUPAC name is 1-(3-bromophenyl)sulfonyl-4-(6-methyl-2-pyridinyl)piperazine.

Molecular Properties

Compound Name1-(3-bromophenyl)sulfonyl-4-(6-methyl-2-pyridinyl)piperazine
PubChem CID5003389
Molecular FormulaC16H18BrN3O2S
Molecular Weight396.31 g/mol
Exact Mass395.03
IUPAC Name1-(3-bromophenyl)sulfonyl-4-(6-methyl-2-pyridinyl)piperazine
SMILESCc1cccc(N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)n1
InChIInChI=1S/C16H18BrN3O2S/c1-13-4-2-7-16(18-13)19-8-10-20(11-9-19)23(21,22)15-6-3-5-14(17)12-15/h2-7,12H,8-11H2,1H3
InChIKeyQMYFOMGBNOLLKU-UHFFFAOYSA-N
XLogP2.66
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.31
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)sulfonyl-4-(6-methyl-2-pyridinyl)piperazine?
The IUPAC name of 1-(3-bromophenyl)sulfonyl-4-(6-methyl-2-pyridinyl)piperazine (CID 5003389) is 1-(3-bromophenyl)sulfonyl-4-(6-methyl-2-pyridinyl)piperazine.
What is the SMILES notation for 1-(3-bromophenyl)sulfonyl-4-(6-methyl-2-pyridinyl)piperazine?
The canonical SMILES for 1-(3-bromophenyl)sulfonyl-4-(6-methyl-2-pyridinyl)piperazine is Cc1cccc(N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)n1.
What is the InChIKey of 1-(3-bromophenyl)sulfonyl-4-(6-methyl-2-pyridinyl)piperazine?
The InChIKey is QMYFOMGBNOLLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O2S/c1-13-4-2-7-16(18-13)19-8-10-20(11-9-19)23(21,22)15-6-3-5-14(17)12-15/h2-7,12H,8-11H2,1H3.
What are the key properties of 1-(3-bromophenyl)sulfonyl-4-(6-methyl-2-pyridinyl)piperazine?
1-(3-bromophenyl)sulfonyl-4-(6-methyl-2-pyridinyl)piperazine has a molecular weight of 396.31 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)sulfonyl-4-(6-methyl-2-pyridinyl)piperazine is sourced from PubChem (CID 5003389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).