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

C14H11N3O6S — CID 16615772

IUPACN-(3-nitrophenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
SMILESO=C1COc2ccc(S(=O)(=O)Nc3cccc([N+](=O)[O-])c3)cc2N1
InChIInChI=1S/C14H11N3O6S/c18-14-8-23-13-5-4-11(7-12(13)15-14)24(21,22)16-9-2-1-3-10(6-9)17(19)20/h1-7,16H,8H2,(H,15,18)
InChIKeyJBGGXEHJQOOLRH-UHFFFAOYSA-N
MW349.32 g/mol
LogP1.73
Rot. Bonds4

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

N-(3-nitrophenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide (PubChem CID 16615772) has the molecular formula C14H11N3O6S and a molecular weight of 349.32 g/mol. Its IUPAC name is N-(3-nitrophenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound NameN-(3-nitrophenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
PubChem CID16615772
Molecular FormulaC14H11N3O6S
Molecular Weight349.32 g/mol
Exact Mass349.04
IUPAC NameN-(3-nitrophenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
SMILESO=C1COc2ccc(S(=O)(=O)Nc3cccc([N+](=O)[O-])c3)cc2N1
InChIInChI=1S/C14H11N3O6S/c18-14-8-23-13-5-4-11(7-12(13)15-14)24(21,22)16-9-2-1-3-10(6-9)17(19)20/h1-7,16H,8H2,(H,15,18)
InChIKeyJBGGXEHJQOOLRH-UHFFFAOYSA-N
XLogP1.73
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(3-nitrophenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]benzoic acid
CID 18230441
N-(3-acetylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 22548261
3-oxo-N-(3-phenoxyphenyl)-4H-1,4-benzoxazine-6-sulfonamide
CID 51335151
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
3-oxo-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yl-4H-1,4-benzoxazine-6-sulfonamide
CID 31703497
N-[3-(2-methylpyrimidin-4-yl)phenyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 39833657
1-methyl-3-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]phenyl]urea
CID 46518720
N-(4-butylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 16620678
N-[2-(methylamino)ethyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 62658542
N-ethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 15943400
N-(2-methoxyphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 16615768

Frequently Asked Questions

What is the IUPAC name of N-(3-nitrophenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of N-(3-nitrophenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide (CID 16615772) is N-(3-nitrophenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for N-(3-nitrophenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for N-(3-nitrophenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide is O=C1COc2ccc(S(=O)(=O)Nc3cccc([N+](=O)[O-])c3)cc2N1.
What is the InChIKey of N-(3-nitrophenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The InChIKey is JBGGXEHJQOOLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O6S/c18-14-8-23-13-5-4-11(7-12(13)15-14)24(21,22)16-9-2-1-3-10(6-9)17(19)20/h1-7,16H,8H2,(H,15,18).
What are the key properties of N-(3-nitrophenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
N-(3-nitrophenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide has a molecular weight of 349.32 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrophenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 16615772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).