6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonyl chloride

C8H5BrClNO4S — CID 42956278

IUPAC6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonyl chloride
SMILESO=C1COc2cc(S(=O)(=O)Cl)c(Br)cc2N1
InChIInChI=1S/C8H5BrClNO4S/c9-4-1-5-6(15-3-8(12)11-5)2-7(4)16(10,13)14/h1-2H,3H2,(H,11,12)
InChIKeyVZLLYSXSXMBKQS-UHFFFAOYSA-N
MW326.56 g/mol
LogP1.71
Rot. Bonds1

About 6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonyl chloride

6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonyl chloride (PubChem CID 42956278) has the molecular formula C8H5BrClNO4S and a molecular weight of 326.56 g/mol. Its IUPAC name is 6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonyl chloride.

Molecular Properties

Compound Name6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonyl chloride
PubChem CID42956278
Molecular FormulaC8H5BrClNO4S
Molecular Weight326.56 g/mol
Exact Mass324.88
IUPAC Name6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonyl chloride
SMILESO=C1COc2cc(S(=O)(=O)Cl)c(Br)cc2N1
InChIInChI=1S/C8H5BrClNO4S/c9-4-1-5-6(15-3-8(12)11-5)2-7(4)16(10,13)14/h1-2H,3H2,(H,11,12)
InChIKeyVZLLYSXSXMBKQS-UHFFFAOYSA-N
XLogP1.71
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.56
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-bromo-3-oxo-4H-1,4-benzoxazine-6-sulfonyl fluoride
CID 165459079
6-bromo-7-piperazin-1-ylsulfonyl-4H-1,4-benzoxazin-3-one;hydrochloride
CID 119961825
6-bromo-7-sulfanyl-4H-1,4-benzoxazin-3-one
CID 43152991
N-(4-aminobutyl)-6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride
CID 120583337
6-bromo-N-[2-(methylamino)propyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride
CID 120824627
6-bromo-3-oxo-N-pyrrolidin-3-yl-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride
CID 119967195
6-bromo-N-heptan-2-yl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 42958027
7-acetyl-6-bromo-4H-1,4-benzoxazin-3-one
CID 43152987
6-bromo-7-(2,2-dimethylpropanoyl)-4H-1,4-benzoxazin-3-one
CID 43340794
6-bromo-3-oxo-N-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride
CID 119974450
(2-methoxy-4-methylphenyl) 6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonate
CID 47027372
6-bromo-N-[(4-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 34030014

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonyl chloride?
The IUPAC name of 6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonyl chloride (CID 42956278) is 6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonyl chloride.
What is the SMILES notation for 6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonyl chloride?
The canonical SMILES for 6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonyl chloride is O=C1COc2cc(S(=O)(=O)Cl)c(Br)cc2N1.
What is the InChIKey of 6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonyl chloride?
The InChIKey is VZLLYSXSXMBKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClNO4S/c9-4-1-5-6(15-3-8(12)11-5)2-7(4)16(10,13)14/h1-2H,3H2,(H,11,12).
What are the key properties of 6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonyl chloride?
6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonyl chloride has a molecular weight of 326.56 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonyl chloride is sourced from PubChem (CID 42956278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).