[4-(benzenesulfonyl)-6-bromo-2-pyridinyl]methanamine

C12H11BrN2O2S — CID 54507743

IUPAC[4-(benzenesulfonyl)-6-bromo-2-pyridinyl]methanamine
SMILESNCc1cc(S(=O)(=O)c2ccccc2)cc(Br)n1
InChIInChI=1S/C12H11BrN2O2S/c13-12-7-11(6-9(8-14)15-12)18(16,17)10-4-2-1-3-5-10/h1-7H,8,14H2
InChIKeyYGXRITFGLUNJCN-UHFFFAOYSA-N
MW327.20 g/mol
LogP2.14
Rot. Bonds3

About [4-(benzenesulfonyl)-6-bromo-2-pyridinyl]methanamine

[4-(benzenesulfonyl)-6-bromo-2-pyridinyl]methanamine (PubChem CID 54507743) has the molecular formula C12H11BrN2O2S and a molecular weight of 327.20 g/mol. Its IUPAC name is [4-(benzenesulfonyl)-6-bromo-2-pyridinyl]methanamine.

Molecular Properties

Compound Name[4-(benzenesulfonyl)-6-bromo-2-pyridinyl]methanamine
PubChem CID54507743
Molecular FormulaC12H11BrN2O2S
Molecular Weight327.20 g/mol
Exact Mass325.97
IUPAC Name[4-(benzenesulfonyl)-6-bromo-2-pyridinyl]methanamine
SMILESNCc1cc(S(=O)(=O)c2ccccc2)cc(Br)n1
InChIInChI=1S/C12H11BrN2O2S/c13-12-7-11(6-9(8-14)15-12)18(16,17)10-4-2-1-3-5-10/h1-7H,8,14H2
InChIKeyYGXRITFGLUNJCN-UHFFFAOYSA-N
XLogP2.14
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)-6-bromo-2-pyridinyl]methanamine?
The IUPAC name of [4-(benzenesulfonyl)-6-bromo-2-pyridinyl]methanamine (CID 54507743) is [4-(benzenesulfonyl)-6-bromo-2-pyridinyl]methanamine.
What is the SMILES notation for [4-(benzenesulfonyl)-6-bromo-2-pyridinyl]methanamine?
The canonical SMILES for [4-(benzenesulfonyl)-6-bromo-2-pyridinyl]methanamine is NCc1cc(S(=O)(=O)c2ccccc2)cc(Br)n1.
What is the InChIKey of [4-(benzenesulfonyl)-6-bromo-2-pyridinyl]methanamine?
The InChIKey is YGXRITFGLUNJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2S/c13-12-7-11(6-9(8-14)15-12)18(16,17)10-4-2-1-3-5-10/h1-7H,8,14H2.
What are the key properties of [4-(benzenesulfonyl)-6-bromo-2-pyridinyl]methanamine?
[4-(benzenesulfonyl)-6-bromo-2-pyridinyl]methanamine has a molecular weight of 327.20 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)-6-bromo-2-pyridinyl]methanamine is sourced from PubChem (CID 54507743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).