6-(bromomethyl)-1,3-benzoxazole-2-sulfonamide

C8H7BrN2O3S — CID 131572289

IUPAC6-(bromomethyl)-1,3-benzoxazole-2-sulfonamide
SMILESNS(=O)(=O)c1nc2ccc(CBr)cc2o1
InChIInChI=1S/C8H7BrN2O3S/c9-4-5-1-2-6-7(3-5)14-8(11-6)15(10,12)13/h1-3H,4H2,(H2,10,12,13)
InChIKeyVFPLXMULYVJRMU-UHFFFAOYSA-N
MW291.13 g/mol
LogP1.37
Rot. Bonds2

About 6-(bromomethyl)-1,3-benzoxazole-2-sulfonamide

6-(bromomethyl)-1,3-benzoxazole-2-sulfonamide (PubChem CID 131572289) has the molecular formula C8H7BrN2O3S and a molecular weight of 291.13 g/mol. Its IUPAC name is 6-(bromomethyl)-1,3-benzoxazole-2-sulfonamide.

Molecular Properties

Compound Name6-(bromomethyl)-1,3-benzoxazole-2-sulfonamide
PubChem CID131572289
Molecular FormulaC8H7BrN2O3S
Molecular Weight291.13 g/mol
Exact Mass289.94
IUPAC Name6-(bromomethyl)-1,3-benzoxazole-2-sulfonamide
SMILESNS(=O)(=O)c1nc2ccc(CBr)cc2o1
InChIInChI=1S/C8H7BrN2O3S/c9-4-5-1-2-6-7(3-5)14-8(11-6)15(10,12)13/h1-3H,4H2,(H2,10,12,13)
InChIKeyVFPLXMULYVJRMU-UHFFFAOYSA-N
XLogP1.37
TPSA86.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.13
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(bromomethyl)-1,3-benzoxazole-2-sulfonamide?
The IUPAC name of 6-(bromomethyl)-1,3-benzoxazole-2-sulfonamide (CID 131572289) is 6-(bromomethyl)-1,3-benzoxazole-2-sulfonamide.
What is the SMILES notation for 6-(bromomethyl)-1,3-benzoxazole-2-sulfonamide?
The canonical SMILES for 6-(bromomethyl)-1,3-benzoxazole-2-sulfonamide is NS(=O)(=O)c1nc2ccc(CBr)cc2o1.
What is the InChIKey of 6-(bromomethyl)-1,3-benzoxazole-2-sulfonamide?
The InChIKey is VFPLXMULYVJRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN2O3S/c9-4-5-1-2-6-7(3-5)14-8(11-6)15(10,12)13/h1-3H,4H2,(H2,10,12,13).
What are the key properties of 6-(bromomethyl)-1,3-benzoxazole-2-sulfonamide?
6-(bromomethyl)-1,3-benzoxazole-2-sulfonamide has a molecular weight of 291.13 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(bromomethyl)-1,3-benzoxazole-2-sulfonamide is sourced from PubChem (CID 131572289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).