3-bromo-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzenesulfonamide

C15H13BrN2O4S — CID 18092923

IUPAC3-bromo-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzenesulfonamide
SMILESCC1Oc2ccc(NS(=O)(=O)c3cccc(Br)c3)cc2NC1=O
InChIInChI=1S/C15H13BrN2O4S/c1-9-15(19)17-13-8-11(5-6-14(13)22-9)18-23(20,21)12-4-2-3-10(16)7-12/h2-9,18H,1H3,(H,17,19)
InChIKeySYLLMCKDUIDAEC-UHFFFAOYSA-N
MW397.25 g/mol
LogP2.97
Rot. Bonds3

About 3-bromo-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzenesulfonamide

3-bromo-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzenesulfonamide (PubChem CID 18092923) has the molecular formula C15H13BrN2O4S and a molecular weight of 397.25 g/mol. Its IUPAC name is 3-bromo-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzenesulfonamide
PubChem CID18092923
Molecular FormulaC15H13BrN2O4S
Molecular Weight397.25 g/mol
Exact Mass395.98
IUPAC Name3-bromo-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzenesulfonamide
SMILESCC1Oc2ccc(NS(=O)(=O)c3cccc(Br)c3)cc2NC1=O
InChIInChI=1S/C15H13BrN2O4S/c1-9-15(19)17-13-8-11(5-6-14(13)22-9)18-23(20,21)12-4-2-3-10(16)7-12/h2-9,18H,1H3,(H,17,19)
InChIKeySYLLMCKDUIDAEC-UHFFFAOYSA-N
XLogP2.97
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.25
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzenesulfonamide
CID 25346604
3-cyano-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzenesulfonamide
CID 8844776
5-bromo-2-methyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzenesulfonamide
CID 8844847
5-bromo-2-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzenesulfonamide
CID 84851488
3,4-difluoro-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzenesulfonamide
CID 8844849
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 8844810
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 25326023
2-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzenesulfonamide
CID 110778186
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-4-propylbenzenesulfonamide
CID 8844714
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 8844859
2,5-dimethyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzenesulfonamide
CID 8844857
N-[2-methoxy-5-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfamoyl]phenyl]acetamide
CID 8844751

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzenesulfonamide?
The IUPAC name of 3-bromo-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzenesulfonamide (CID 18092923) is 3-bromo-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzenesulfonamide?
The canonical SMILES for 3-bromo-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzenesulfonamide is CC1Oc2ccc(NS(=O)(=O)c3cccc(Br)c3)cc2NC1=O.
What is the InChIKey of 3-bromo-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzenesulfonamide?
The InChIKey is SYLLMCKDUIDAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O4S/c1-9-15(19)17-13-8-11(5-6-14(13)22-9)18-23(20,21)12-4-2-3-10(16)7-12/h2-9,18H,1H3,(H,17,19).
What are the key properties of 3-bromo-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzenesulfonamide?
3-bromo-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzenesulfonamide has a molecular weight of 397.25 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzenesulfonamide is sourced from PubChem (CID 18092923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).