2-[1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidin-4-yl]ethanamine

C14H20Br2N2O2S — CID 81319938

IUPAC2-[1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidin-4-yl]ethanamine
SMILESCc1cc(Br)c(S(=O)(=O)N2CCC(CCN)CC2)cc1Br
InChIInChI=1S/C14H20Br2N2O2S/c1-10-8-13(16)14(9-12(10)15)21(19,20)18-6-3-11(2-5-17)4-7-18/h8-9,11H,2-7,17H2,1H3
InChIKeyUYYVBPSIBWHKDB-UHFFFAOYSA-N
MW440.20 g/mol
LogP3.27
Rot. Bonds4

About 2-[1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidin-4-yl]ethanamine

2-[1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidin-4-yl]ethanamine (PubChem CID 81319938) has the molecular formula C14H20Br2N2O2S and a molecular weight of 440.20 g/mol. Its IUPAC name is 2-[1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidin-4-yl]ethanamine.

Molecular Properties

Compound Name2-[1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidin-4-yl]ethanamine
PubChem CID81319938
Molecular FormulaC14H20Br2N2O2S
Molecular Weight440.20 g/mol
Exact Mass437.96
IUPAC Name2-[1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidin-4-yl]ethanamine
SMILESCc1cc(Br)c(S(=O)(=O)N2CCC(CCN)CC2)cc1Br
InChIInChI=1S/C14H20Br2N2O2S/c1-10-8-13(16)14(9-12(10)15)21(19,20)18-6-3-11(2-5-17)4-7-18/h8-9,11H,2-7,17H2,1H3
InChIKeyUYYVBPSIBWHKDB-UHFFFAOYSA-N
XLogP3.27
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.20
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidin-4-yl]ethanamine?
The IUPAC name of 2-[1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidin-4-yl]ethanamine (CID 81319938) is 2-[1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidin-4-yl]ethanamine.
What is the SMILES notation for 2-[1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidin-4-yl]ethanamine?
The canonical SMILES for 2-[1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidin-4-yl]ethanamine is Cc1cc(Br)c(S(=O)(=O)N2CCC(CCN)CC2)cc1Br.
What is the InChIKey of 2-[1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidin-4-yl]ethanamine?
The InChIKey is UYYVBPSIBWHKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Br2N2O2S/c1-10-8-13(16)14(9-12(10)15)21(19,20)18-6-3-11(2-5-17)4-7-18/h8-9,11H,2-7,17H2,1H3.
What are the key properties of 2-[1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidin-4-yl]ethanamine?
2-[1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidin-4-yl]ethanamine has a molecular weight of 440.20 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidin-4-yl]ethanamine is sourced from PubChem (CID 81319938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).