3-(1,2-benzoxazol-3-yl)-5-bromopyridine-2-sulfonamide

C12H8BrN3O3S — CID 164768982

IUPAC3-(1,2-benzoxazol-3-yl)-5-bromopyridine-2-sulfonamide
SMILESNS(=O)(=O)c1ncc(Br)cc1-c1noc2ccccc12
InChIInChI=1S/C12H8BrN3O3S/c13-7-5-9(12(15-6-7)20(14,17)18)11-8-3-1-2-4-10(8)19-16-11/h1-6H,(H2,14,17,18)
InChIKeyPGLURFNMYHTCGP-UHFFFAOYSA-N
MW354.19 g/mol
LogP2.30
Rot. Bonds2

About 3-(1,2-benzoxazol-3-yl)-5-bromopyridine-2-sulfonamide

3-(1,2-benzoxazol-3-yl)-5-bromopyridine-2-sulfonamide (PubChem CID 164768982) has the molecular formula C12H8BrN3O3S and a molecular weight of 354.19 g/mol. Its IUPAC name is 3-(1,2-benzoxazol-3-yl)-5-bromopyridine-2-sulfonamide.

Molecular Properties

Compound Name3-(1,2-benzoxazol-3-yl)-5-bromopyridine-2-sulfonamide
PubChem CID164768982
Molecular FormulaC12H8BrN3O3S
Molecular Weight354.19 g/mol
Exact Mass352.95
IUPAC Name3-(1,2-benzoxazol-3-yl)-5-bromopyridine-2-sulfonamide
SMILESNS(=O)(=O)c1ncc(Br)cc1-c1noc2ccccc12
InChIInChI=1S/C12H8BrN3O3S/c13-7-5-9(12(15-6-7)20(14,17)18)11-8-3-1-2-4-10(8)19-16-11/h1-6H,(H2,14,17,18)
InChIKeyPGLURFNMYHTCGP-UHFFFAOYSA-N
XLogP2.30
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.19
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2-benzoxazol-3-yl)-5-bromopyridine-2-sulfonamide?
The IUPAC name of 3-(1,2-benzoxazol-3-yl)-5-bromopyridine-2-sulfonamide (CID 164768982) is 3-(1,2-benzoxazol-3-yl)-5-bromopyridine-2-sulfonamide.
What is the SMILES notation for 3-(1,2-benzoxazol-3-yl)-5-bromopyridine-2-sulfonamide?
The canonical SMILES for 3-(1,2-benzoxazol-3-yl)-5-bromopyridine-2-sulfonamide is NS(=O)(=O)c1ncc(Br)cc1-c1noc2ccccc12.
What is the InChIKey of 3-(1,2-benzoxazol-3-yl)-5-bromopyridine-2-sulfonamide?
The InChIKey is PGLURFNMYHTCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN3O3S/c13-7-5-9(12(15-6-7)20(14,17)18)11-8-3-1-2-4-10(8)19-16-11/h1-6H,(H2,14,17,18).
What are the key properties of 3-(1,2-benzoxazol-3-yl)-5-bromopyridine-2-sulfonamide?
3-(1,2-benzoxazol-3-yl)-5-bromopyridine-2-sulfonamide has a molecular weight of 354.19 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-benzoxazol-3-yl)-5-bromopyridine-2-sulfonamide is sourced from PubChem (CID 164768982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).