2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylsulfonyl)aniline

C15H16N2O3S — CID 61218757

IUPAC2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylsulfonyl)aniline
SMILESNc1ccccc1S(=O)(=O)N1CCOc2ccccc2C1
InChIInChI=1S/C15H16N2O3S/c16-13-6-2-4-8-15(13)21(18,19)17-9-10-20-14-7-3-1-5-12(14)11-17/h1-8H,9-11,16H2
InChIKeyUPCXTJGPNQUQKE-UHFFFAOYSA-N
MW304.37 g/mol
LogP1.85
Rot. Bonds2

About 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylsulfonyl)aniline

2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylsulfonyl)aniline (PubChem CID 61218757) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylsulfonyl)aniline.

Molecular Properties

Compound Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylsulfonyl)aniline
PubChem CID61218757
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylsulfonyl)aniline
SMILESNc1ccccc1S(=O)(=O)N1CCOc2ccccc2C1
InChIInChI=1S/C15H16N2O3S/c16-13-6-2-4-8-15(13)21(18,19)17-9-10-20-14-7-3-1-5-12(14)11-17/h1-8H,9-11,16H2
InChIKeyUPCXTJGPNQUQKE-UHFFFAOYSA-N
XLogP1.85
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylsulfonyl)aniline?
The IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylsulfonyl)aniline (CID 61218757) is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylsulfonyl)aniline.
What is the SMILES notation for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylsulfonyl)aniline?
The canonical SMILES for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylsulfonyl)aniline is Nc1ccccc1S(=O)(=O)N1CCOc2ccccc2C1.
What is the InChIKey of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylsulfonyl)aniline?
The InChIKey is UPCXTJGPNQUQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c16-13-6-2-4-8-15(13)21(18,19)17-9-10-20-14-7-3-1-5-12(14)11-17/h1-8H,9-11,16H2.
What are the key properties of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylsulfonyl)aniline?
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylsulfonyl)aniline has a molecular weight of 304.37 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylsulfonyl)aniline is sourced from PubChem (CID 61218757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).