6-bromo-N-[(4-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide

C16H15BrN2O5S — CID 34030014

IUPAC6-bromo-N-[(4-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2cc3c(cc2Br)NC(=O)CO3)cc1
InChIInChI=1S/C16H15BrN2O5S/c1-23-11-4-2-10(3-5-11)8-18-25(21,22)15-7-14-13(6-12(15)17)19-16(20)9-24-14/h2-7,18H,8-9H2,1H3,(H,19,20)
InChIKeyAVXXJVZHRRYLKX-UHFFFAOYSA-N
MW427.28 g/mol
LogP2.27
Rot. Bonds5

About 6-bromo-N-[(4-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide

6-bromo-N-[(4-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide (PubChem CID 34030014) has the molecular formula C16H15BrN2O5S and a molecular weight of 427.28 g/mol. Its IUPAC name is 6-bromo-N-[(4-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound Name6-bromo-N-[(4-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
PubChem CID34030014
Molecular FormulaC16H15BrN2O5S
Molecular Weight427.28 g/mol
Exact Mass425.99
IUPAC Name6-bromo-N-[(4-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2cc3c(cc2Br)NC(=O)CO3)cc1
InChIInChI=1S/C16H15BrN2O5S/c1-23-11-4-2-10(3-5-11)8-18-25(21,22)15-7-14-13(6-12(15)17)19-16(20)9-24-14/h2-7,18H,8-9H2,1H3,(H,19,20)
InChIKeyAVXXJVZHRRYLKX-UHFFFAOYSA-N
XLogP2.27
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.28
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-bromo-N-[(4-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide with MolForge

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Related Compounds

N-[(4-methoxyphenyl)methyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 119055497
6-chloro-N-[(4-methylphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 22548468
7-[(4-methoxyphenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 24886438
6-bromo-N-[2-(methylamino)propyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride
CID 120824627
N-(4-methoxyphenyl)-6-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 22548325
N-(4-aminobutyl)-6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride
CID 120583337
6-bromo-3-oxo-N-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride
CID 119974450
6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonyl chloride
CID 42956278
5-amino-2-bromo-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 65202378
N-[(4-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 53009247
6-chloro-N-[(3-chlorophenyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 55682435
6-bromo-N-heptan-2-yl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 42958027

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(4-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide?
The IUPAC name of 6-bromo-N-[(4-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide (CID 34030014) is 6-bromo-N-[(4-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide.
What is the SMILES notation for 6-bromo-N-[(4-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide?
The canonical SMILES for 6-bromo-N-[(4-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide is COc1ccc(CNS(=O)(=O)c2cc3c(cc2Br)NC(=O)CO3)cc1.
What is the InChIKey of 6-bromo-N-[(4-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide?
The InChIKey is AVXXJVZHRRYLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O5S/c1-23-11-4-2-10(3-5-11)8-18-25(21,22)15-7-14-13(6-12(15)17)19-16(20)9-24-14/h2-7,18H,8-9H2,1H3,(H,19,20).
What are the key properties of 6-bromo-N-[(4-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide?
6-bromo-N-[(4-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide has a molecular weight of 427.28 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(4-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 34030014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).