2-bromo-5-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)aniline

C14H13BrN2O3S — CID 115328875

IUPAC2-bromo-5-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)aniline
SMILESNc1cc(S(=O)(=O)N2CCOc3ccccc32)ccc1Br
InChIInChI=1S/C14H13BrN2O3S/c15-11-6-5-10(9-12(11)16)21(18,19)17-7-8-20-14-4-2-1-3-13(14)17/h1-6,9H,7-8,16H2
InChIKeyYMWYUARZCNJFRR-UHFFFAOYSA-N
MW369.24 g/mol
LogP2.62
Rot. Bonds2

About 2-bromo-5-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)aniline

2-bromo-5-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)aniline (PubChem CID 115328875) has the molecular formula C14H13BrN2O3S and a molecular weight of 369.24 g/mol. Its IUPAC name is 2-bromo-5-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)aniline.

Molecular Properties

Compound Name2-bromo-5-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)aniline
PubChem CID115328875
Molecular FormulaC14H13BrN2O3S
Molecular Weight369.24 g/mol
Exact Mass367.98
IUPAC Name2-bromo-5-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)aniline
SMILESNc1cc(S(=O)(=O)N2CCOc3ccccc32)ccc1Br
InChIInChI=1S/C14H13BrN2O3S/c15-11-6-5-10(9-12(11)16)21(18,19)17-7-8-20-14-4-2-1-3-13(14)17/h1-6,9H,7-8,16H2
InChIKeyYMWYUARZCNJFRR-UHFFFAOYSA-N
XLogP2.62
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.24
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-bromo-5-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)aniline?
The IUPAC name of 2-bromo-5-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)aniline (CID 115328875) is 2-bromo-5-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)aniline.
What is the SMILES notation for 2-bromo-5-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)aniline?
The canonical SMILES for 2-bromo-5-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)aniline is Nc1cc(S(=O)(=O)N2CCOc3ccccc32)ccc1Br.
What is the InChIKey of 2-bromo-5-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)aniline?
The InChIKey is YMWYUARZCNJFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3S/c15-11-6-5-10(9-12(11)16)21(18,19)17-7-8-20-14-4-2-1-3-13(14)17/h1-6,9H,7-8,16H2.
What are the key properties of 2-bromo-5-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)aniline?
2-bromo-5-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)aniline has a molecular weight of 369.24 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)aniline is sourced from PubChem (CID 115328875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).