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'}

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Related Compounds

5-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-2-methoxyaniline
CID 71493050
4-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)aniline
CID 61112339
4-(furan-3-ylsulfonyl)-2,3-dihydro-1,4-benzoxazine
CID 154757419
2-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-5-methylaniline
CID 61113471
4-(2-bromo-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 61063626
2-bromo-5-morpholin-4-ylsulfonylaniline
CID 115328547
4-(4-propan-2-yl-3-propylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 166782018
6-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 16764920
4-[(2-bromo-4-chlorophenyl)methylsulfonyl]-2,3-dihydro-1,4-benzoxazine
CID 75396063
4-(3-amino-4-bromophenyl)sulfonylpiperazine-1-sulfonamide
CID 115329028
4-(1,3-benzodioxol-5-ylsulfonyl)-6-fluoro-2,3-dihydro-1,4-benzoxazine
CID 110639375
6-bromo-7-chloro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 166991183

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).