1-(4-bromo-3-methoxyphenyl)sulfonyl-4-pyridin-2-ylpiperazine

C16H18BrN3O3S — CID 6472507

IUPAC1-(4-bromo-3-methoxyphenyl)sulfonyl-4-pyridin-2-ylpiperazine
SMILESCOc1cc(S(=O)(=O)N2CCN(c3ccccn3)CC2)ccc1Br
InChIInChI=1S/C16H18BrN3O3S/c1-23-15-12-13(5-6-14(15)17)24(21,22)20-10-8-19(9-11-20)16-4-2-3-7-18-16/h2-7,12H,8-11H2,1H3
InChIKeyRVCMPIBLIUAIHA-UHFFFAOYSA-N
MW412.31 g/mol
LogP2.36
Rot. Bonds4

About 1-(4-bromo-3-methoxyphenyl)sulfonyl-4-pyridin-2-ylpiperazine

1-(4-bromo-3-methoxyphenyl)sulfonyl-4-pyridin-2-ylpiperazine (PubChem CID 6472507) has the molecular formula C16H18BrN3O3S and a molecular weight of 412.31 g/mol. Its IUPAC name is 1-(4-bromo-3-methoxyphenyl)sulfonyl-4-pyridin-2-ylpiperazine.

Molecular Properties

Compound Name1-(4-bromo-3-methoxyphenyl)sulfonyl-4-pyridin-2-ylpiperazine
PubChem CID6472507
Molecular FormulaC16H18BrN3O3S
Molecular Weight412.31 g/mol
Exact Mass411.03
IUPAC Name1-(4-bromo-3-methoxyphenyl)sulfonyl-4-pyridin-2-ylpiperazine
SMILESCOc1cc(S(=O)(=O)N2CCN(c3ccccn3)CC2)ccc1Br
InChIInChI=1S/C16H18BrN3O3S/c1-23-15-12-13(5-6-14(15)17)24(21,22)20-10-8-19(9-11-20)16-4-2-3-7-18-16/h2-7,12H,8-11H2,1H3
InChIKeyRVCMPIBLIUAIHA-UHFFFAOYSA-N
XLogP2.36
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.31
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methoxyphenyl)sulfonyl-4-pyridin-2-ylpiperazine?
The IUPAC name of 1-(4-bromo-3-methoxyphenyl)sulfonyl-4-pyridin-2-ylpiperazine (CID 6472507) is 1-(4-bromo-3-methoxyphenyl)sulfonyl-4-pyridin-2-ylpiperazine.
What is the SMILES notation for 1-(4-bromo-3-methoxyphenyl)sulfonyl-4-pyridin-2-ylpiperazine?
The canonical SMILES for 1-(4-bromo-3-methoxyphenyl)sulfonyl-4-pyridin-2-ylpiperazine is COc1cc(S(=O)(=O)N2CCN(c3ccccn3)CC2)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methoxyphenyl)sulfonyl-4-pyridin-2-ylpiperazine?
The InChIKey is RVCMPIBLIUAIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O3S/c1-23-15-12-13(5-6-14(15)17)24(21,22)20-10-8-19(9-11-20)16-4-2-3-7-18-16/h2-7,12H,8-11H2,1H3.
What are the key properties of 1-(4-bromo-3-methoxyphenyl)sulfonyl-4-pyridin-2-ylpiperazine?
1-(4-bromo-3-methoxyphenyl)sulfonyl-4-pyridin-2-ylpiperazine has a molecular weight of 412.31 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methoxyphenyl)sulfonyl-4-pyridin-2-ylpiperazine is sourced from PubChem (CID 6472507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).