2-[(5-bromo-3-pyridinyl)methylsulfonyl]ethanamine

C8H11BrN2O2S — CID 104814000

IUPAC2-[(5-bromo-3-pyridinyl)methylsulfonyl]ethanamine
SMILESNCCS(=O)(=O)Cc1cncc(Br)c1
InChIInChI=1S/C8H11BrN2O2S/c9-8-3-7(4-11-5-8)6-14(12,13)2-1-10/h3-5H,1-2,6,10H2
InChIKeyLCKXGIJUBJUQPH-UHFFFAOYSA-N
MW279.16 g/mol
LogP0.72
Rot. Bonds4

About 2-[(5-bromo-3-pyridinyl)methylsulfonyl]ethanamine

2-[(5-bromo-3-pyridinyl)methylsulfonyl]ethanamine (PubChem CID 104814000) has the molecular formula C8H11BrN2O2S and a molecular weight of 279.16 g/mol. Its IUPAC name is 2-[(5-bromo-3-pyridinyl)methylsulfonyl]ethanamine.

Molecular Properties

Compound Name2-[(5-bromo-3-pyridinyl)methylsulfonyl]ethanamine
PubChem CID104814000
Molecular FormulaC8H11BrN2O2S
Molecular Weight279.16 g/mol
Exact Mass277.97
IUPAC Name2-[(5-bromo-3-pyridinyl)methylsulfonyl]ethanamine
SMILESNCCS(=O)(=O)Cc1cncc(Br)c1
InChIInChI=1S/C8H11BrN2O2S/c9-8-3-7(4-11-5-8)6-14(12,13)2-1-10/h3-5H,1-2,6,10H2
InChIKeyLCKXGIJUBJUQPH-UHFFFAOYSA-N
XLogP0.72
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.16
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-1-(5-bromo-3-pyridinyl)butan-2-one
CID 116550854
4-amino-1-(5-bromo-3-pyridinyl)butan-2-ol
CID 104802664
2-[(5-bromo-3-pyridinyl)methylsulfonyl]propanoic acid
CID 104797411
N-[(5-bromo-3-pyridinyl)methyl]methanesulfonamide
CID 59534656
(2R)-2-acetamido-3-[(5-bromo-3-pyridinyl)methylsulfonyl]propanoic acid
CID 107774884
3-[(5-bromo-3-pyridinyl)methylsulfanyl]propan-1-amine
CID 104797995
N-[(5-bromo-3-pyridinyl)methyl]-3-methylsulfonylpropan-1-amine
CID 104796774
1-(5-bromo-3-pyridinyl)-3-methylsulfonylbutan-2-ol
CID 115833451
3-(5-bromo-3-pyridinyl)-2-chloropropanamide
CID 130486994
2-(5-bromo-3-pyridinyl)ethyl methanesulfonate
CID 121413965
2-amino-3-(5-bromo-3-pyridinyl)propan-1-ol
CID 115649533
2-[(4-ethylphenyl)methylsulfonyl]ethanamine
CID 79017600

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-3-pyridinyl)methylsulfonyl]ethanamine?
The IUPAC name of 2-[(5-bromo-3-pyridinyl)methylsulfonyl]ethanamine (CID 104814000) is 2-[(5-bromo-3-pyridinyl)methylsulfonyl]ethanamine.
What is the SMILES notation for 2-[(5-bromo-3-pyridinyl)methylsulfonyl]ethanamine?
The canonical SMILES for 2-[(5-bromo-3-pyridinyl)methylsulfonyl]ethanamine is NCCS(=O)(=O)Cc1cncc(Br)c1.
What is the InChIKey of 2-[(5-bromo-3-pyridinyl)methylsulfonyl]ethanamine?
The InChIKey is LCKXGIJUBJUQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O2S/c9-8-3-7(4-11-5-8)6-14(12,13)2-1-10/h3-5H,1-2,6,10H2.
What are the key properties of 2-[(5-bromo-3-pyridinyl)methylsulfonyl]ethanamine?
2-[(5-bromo-3-pyridinyl)methylsulfonyl]ethanamine has a molecular weight of 279.16 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-3-pyridinyl)methylsulfonyl]ethanamine is sourced from PubChem (CID 104814000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).