5-bromo-3-methyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]pyridin-2-amine

C17H22BrN5O2S — CID 133373937

IUPAC5-bromo-3-methyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]pyridin-2-amine
SMILESCc1cc(Br)cnc1NCCS(=O)(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C17H22BrN5O2S/c1-14-12-15(18)13-21-17(14)20-6-11-26(24,25)23-9-7-22(8-10-23)16-4-2-3-5-19-16/h2-5,12-13H,6-11H2,1H3,(H,20,21)
InChIKeyJCIGICXOWSVBEC-UHFFFAOYSA-N
MW440.37 g/mol
LogP2.11
Rot. Bonds6

About 5-bromo-3-methyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]pyridin-2-amine

5-bromo-3-methyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]pyridin-2-amine (PubChem CID 133373937) has the molecular formula C17H22BrN5O2S and a molecular weight of 440.37 g/mol. Its IUPAC name is 5-bromo-3-methyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]pyridin-2-amine.

Molecular Properties

Compound Name5-bromo-3-methyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]pyridin-2-amine
PubChem CID133373937
Molecular FormulaC17H22BrN5O2S
Molecular Weight440.37 g/mol
Exact Mass439.07
IUPAC Name5-bromo-3-methyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]pyridin-2-amine
SMILESCc1cc(Br)cnc1NCCS(=O)(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C17H22BrN5O2S/c1-14-12-15(18)13-21-17(14)20-6-11-26(24,25)23-9-7-22(8-10-23)16-4-2-3-5-19-16/h2-5,12-13H,6-11H2,1H3,(H,20,21)
InChIKeyJCIGICXOWSVBEC-UHFFFAOYSA-N
XLogP2.11
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.37
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]pyridin-2-amine?
The IUPAC name of 5-bromo-3-methyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]pyridin-2-amine (CID 133373937) is 5-bromo-3-methyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]pyridin-2-amine.
What is the SMILES notation for 5-bromo-3-methyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]pyridin-2-amine?
The canonical SMILES for 5-bromo-3-methyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]pyridin-2-amine is Cc1cc(Br)cnc1NCCS(=O)(=O)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 5-bromo-3-methyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]pyridin-2-amine?
The InChIKey is JCIGICXOWSVBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN5O2S/c1-14-12-15(18)13-21-17(14)20-6-11-26(24,25)23-9-7-22(8-10-23)16-4-2-3-5-19-16/h2-5,12-13H,6-11H2,1H3,(H,20,21).
What are the key properties of 5-bromo-3-methyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]pyridin-2-amine?
5-bromo-3-methyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]pyridin-2-amine has a molecular weight of 440.37 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]pyridin-2-amine is sourced from PubChem (CID 133373937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).