6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methylpyridine-3-sulfonamide

C15H17N3O3S — CID 56786531

IUPAC6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methylpyridine-3-sulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCOc3ccccc3C2)nc1
InChIInChI=1S/C15H17N3O3S/c1-16-22(19,20)13-6-7-15(17-10-13)18-8-9-21-14-5-3-2-4-12(14)11-18/h2-7,10,16H,8-9,11H2,1H3
InChIKeyREKTYQCOWYANOT-UHFFFAOYSA-N
MW319.39 g/mol
LogP1.39
Rot. Bonds3

About 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methylpyridine-3-sulfonamide

6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methylpyridine-3-sulfonamide (PubChem CID 56786531) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methylpyridine-3-sulfonamide.

Molecular Properties

Compound Name6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methylpyridine-3-sulfonamide
PubChem CID56786531
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methylpyridine-3-sulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCOc3ccccc3C2)nc1
InChIInChI=1S/C15H17N3O3S/c1-16-22(19,20)13-6-7-15(17-10-13)18-8-9-21-14-5-3-2-4-12(14)11-18/h2-7,10,16H,8-9,11H2,1H3
InChIKeyREKTYQCOWYANOT-UHFFFAOYSA-N
XLogP1.39
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methylpyridine-3-sulfonamide?
The IUPAC name of 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methylpyridine-3-sulfonamide (CID 56786531) is 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methylpyridine-3-sulfonamide.
What is the SMILES notation for 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methylpyridine-3-sulfonamide?
The canonical SMILES for 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methylpyridine-3-sulfonamide is CNS(=O)(=O)c1ccc(N2CCOc3ccccc3C2)nc1.
What is the InChIKey of 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methylpyridine-3-sulfonamide?
The InChIKey is REKTYQCOWYANOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-16-22(19,20)13-6-7-15(17-10-13)18-8-9-21-14-5-3-2-4-12(14)11-18/h2-7,10,16H,8-9,11H2,1H3.
What are the key properties of 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methylpyridine-3-sulfonamide?
6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methylpyridine-3-sulfonamide has a molecular weight of 319.39 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methylpyridine-3-sulfonamide is sourced from PubChem (CID 56786531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).