2-[4-bromo-2-(4-methylsulfonylphenyl)sulfanylphenyl]ethanamine

C15H16BrNO2S2 — CID 63818539

IUPAC2-[4-bromo-2-(4-methylsulfonylphenyl)sulfanylphenyl]ethanamine
SMILESCS(=O)(=O)c1ccc(Sc2cc(Br)ccc2CCN)cc1
InChIInChI=1S/C15H16BrNO2S2/c1-21(18,19)14-6-4-13(5-7-14)20-15-10-12(16)3-2-11(15)8-9-17/h2-7,10H,8-9,17H2,1H3
InChIKeyUEMSPGZZUMHVIZ-UHFFFAOYSA-N
MW386.34 g/mol
LogP3.51
Rot. Bonds5

About 2-[4-bromo-2-(4-methylsulfonylphenyl)sulfanylphenyl]ethanamine

2-[4-bromo-2-(4-methylsulfonylphenyl)sulfanylphenyl]ethanamine (PubChem CID 63818539) has the molecular formula C15H16BrNO2S2 and a molecular weight of 386.34 g/mol. Its IUPAC name is 2-[4-bromo-2-(4-methylsulfonylphenyl)sulfanylphenyl]ethanamine.

Molecular Properties

Compound Name2-[4-bromo-2-(4-methylsulfonylphenyl)sulfanylphenyl]ethanamine
PubChem CID63818539
Molecular FormulaC15H16BrNO2S2
Molecular Weight386.34 g/mol
Exact Mass384.98
IUPAC Name2-[4-bromo-2-(4-methylsulfonylphenyl)sulfanylphenyl]ethanamine
SMILESCS(=O)(=O)c1ccc(Sc2cc(Br)ccc2CCN)cc1
InChIInChI=1S/C15H16BrNO2S2/c1-21(18,19)14-6-4-13(5-7-14)20-15-10-12(16)3-2-11(15)8-9-17/h2-7,10H,8-9,17H2,1H3
InChIKeyUEMSPGZZUMHVIZ-UHFFFAOYSA-N
XLogP3.51
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.34
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(4-methylsulfonylphenyl)sulfanylphenyl]ethanamine?
The IUPAC name of 2-[4-bromo-2-(4-methylsulfonylphenyl)sulfanylphenyl]ethanamine (CID 63818539) is 2-[4-bromo-2-(4-methylsulfonylphenyl)sulfanylphenyl]ethanamine.
What is the SMILES notation for 2-[4-bromo-2-(4-methylsulfonylphenyl)sulfanylphenyl]ethanamine?
The canonical SMILES for 2-[4-bromo-2-(4-methylsulfonylphenyl)sulfanylphenyl]ethanamine is CS(=O)(=O)c1ccc(Sc2cc(Br)ccc2CCN)cc1.
What is the InChIKey of 2-[4-bromo-2-(4-methylsulfonylphenyl)sulfanylphenyl]ethanamine?
The InChIKey is UEMSPGZZUMHVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO2S2/c1-21(18,19)14-6-4-13(5-7-14)20-15-10-12(16)3-2-11(15)8-9-17/h2-7,10H,8-9,17H2,1H3.
What are the key properties of 2-[4-bromo-2-(4-methylsulfonylphenyl)sulfanylphenyl]ethanamine?
2-[4-bromo-2-(4-methylsulfonylphenyl)sulfanylphenyl]ethanamine has a molecular weight of 386.34 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-(4-methylsulfonylphenyl)sulfanylphenyl]ethanamine is sourced from PubChem (CID 63818539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).