N-(3-acetylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide

C16H14N2O5S — CID 22548261

IUPACN-(3-acetylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
SMILESCC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c1
InChIInChI=1S/C16H14N2O5S/c1-10(19)11-3-2-4-12(7-11)18-24(21,22)13-5-6-15-14(8-13)17-16(20)9-23-15/h2-8,18H,9H2,1H3,(H,17,20)
InChIKeyYDXSIHUSHMIUJR-UHFFFAOYSA-N
MW346.36 g/mol
LogP2.02
Rot. Bonds4

About N-(3-acetylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide

N-(3-acetylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide (PubChem CID 22548261) has the molecular formula C16H14N2O5S and a molecular weight of 346.36 g/mol. Its IUPAC name is N-(3-acetylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
PubChem CID22548261
Molecular FormulaC16H14N2O5S
Molecular Weight346.36 g/mol
Exact Mass346.06
IUPAC NameN-(3-acetylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
SMILESCC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c1
InChIInChI=1S/C16H14N2O5S/c1-10(19)11-3-2-4-12(7-11)18-24(21,22)13-5-6-15-14(8-13)17-16(20)9-23-15/h2-8,18H,9H2,1H3,(H,17,20)
InChIKeyYDXSIHUSHMIUJR-UHFFFAOYSA-N
XLogP2.02
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]benzoic acid
CID 18230441
N-(3-nitrophenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 16615772
3-oxo-N-(3-phenoxyphenyl)-4H-1,4-benzoxazine-6-sulfonamide
CID 51335151
1-methyl-3-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]phenyl]urea
CID 46518720
N-(3-acetylphenyl)-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
CID 110770345
N-(3,4-dichlorophenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 31699666
3-oxo-N-(2-oxo-1,3-dihydroindol-5-yl)-4H-1,4-benzoxazine-6-sulfonamide
CID 46962935
N-[4-methoxy-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]phenyl]acetamide
CID 16615850
N-[3-(2-methylpyrimidin-4-yl)phenyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 39833657
3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 55349644
3-oxo-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yl-4H-1,4-benzoxazine-6-sulfonamide
CID 31703497
N-(4-butylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 16620678

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of N-(3-acetylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide (CID 22548261) is N-(3-acetylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for N-(3-acetylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for N-(3-acetylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide is CC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c1.
What is the InChIKey of N-(3-acetylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The InChIKey is YDXSIHUSHMIUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5S/c1-10(19)11-3-2-4-12(7-11)18-24(21,22)13-5-6-15-14(8-13)17-16(20)9-23-15/h2-8,18H,9H2,1H3,(H,17,20).
What are the key properties of N-(3-acetylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
N-(3-acetylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide has a molecular weight of 346.36 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 22548261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).