3-oxo-N-(2,3,4-trifluorophenyl)-4H-1,4-benzoxazine-6-sulfonamide

C14H9F3N2O4S — CID 18147171

IUPAC3-oxo-N-(2,3,4-trifluorophenyl)-4H-1,4-benzoxazine-6-sulfonamide
SMILESO=C1COc2ccc(S(=O)(=O)Nc3ccc(F)c(F)c3F)cc2N1
InChIInChI=1S/C14H9F3N2O4S/c15-8-2-3-9(14(17)13(8)16)19-24(21,22)7-1-4-11-10(5-7)18-12(20)6-23-11/h1-5,19H,6H2,(H,18,20)
InChIKeyHVFPMYZQIYTAFB-UHFFFAOYSA-N
MW358.30 g/mol
LogP2.24
Rot. Bonds3

About 3-oxo-N-(2,3,4-trifluorophenyl)-4H-1,4-benzoxazine-6-sulfonamide

3-oxo-N-(2,3,4-trifluorophenyl)-4H-1,4-benzoxazine-6-sulfonamide (PubChem CID 18147171) has the molecular formula C14H9F3N2O4S and a molecular weight of 358.30 g/mol. Its IUPAC name is 3-oxo-N-(2,3,4-trifluorophenyl)-4H-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound Name3-oxo-N-(2,3,4-trifluorophenyl)-4H-1,4-benzoxazine-6-sulfonamide
PubChem CID18147171
Molecular FormulaC14H9F3N2O4S
Molecular Weight358.30 g/mol
Exact Mass358.02
IUPAC Name3-oxo-N-(2,3,4-trifluorophenyl)-4H-1,4-benzoxazine-6-sulfonamide
SMILESO=C1COc2ccc(S(=O)(=O)Nc3ccc(F)c(F)c3F)cc2N1
InChIInChI=1S/C14H9F3N2O4S/c15-8-2-3-9(14(17)13(8)16)19-24(21,22)7-1-4-11-10(5-7)18-12(20)6-23-11/h1-5,19H,6H2,(H,18,20)
InChIKeyHVFPMYZQIYTAFB-UHFFFAOYSA-N
XLogP2.24
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.30
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(2-fluoro-4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 16615807
N-(2-methoxyphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 16615768
methyl 3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]thiophene-2-carboxylate
CID 16615870
N-(2-benzylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 16615812
3-oxo-N-(2-propoxyphenyl)-4H-1,4-benzoxazine-6-sulfonamide
CID 16615861
N-(3,4-dichlorophenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 31699666
N-ethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 15943400
3-oxo-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-4H-1,4-benzoxazine-6-sulfonamide
CID 16621028
3-oxo-N-(2-oxo-1,3-dihydroindol-5-yl)-4H-1,4-benzoxazine-6-sulfonamide
CID 46962935
N-(3-aminopropyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 43605776
N-[2-(methylamino)ethyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 62658542
N-[4-methoxy-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]phenyl]acetamide
CID 16615850

Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-(2,3,4-trifluorophenyl)-4H-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of 3-oxo-N-(2,3,4-trifluorophenyl)-4H-1,4-benzoxazine-6-sulfonamide (CID 18147171) is 3-oxo-N-(2,3,4-trifluorophenyl)-4H-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for 3-oxo-N-(2,3,4-trifluorophenyl)-4H-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for 3-oxo-N-(2,3,4-trifluorophenyl)-4H-1,4-benzoxazine-6-sulfonamide is O=C1COc2ccc(S(=O)(=O)Nc3ccc(F)c(F)c3F)cc2N1.
What is the InChIKey of 3-oxo-N-(2,3,4-trifluorophenyl)-4H-1,4-benzoxazine-6-sulfonamide?
The InChIKey is HVFPMYZQIYTAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2O4S/c15-8-2-3-9(14(17)13(8)16)19-24(21,22)7-1-4-11-10(5-7)18-12(20)6-23-11/h1-5,19H,6H2,(H,18,20).
What are the key properties of 3-oxo-N-(2,3,4-trifluorophenyl)-4H-1,4-benzoxazine-6-sulfonamide?
3-oxo-N-(2,3,4-trifluorophenyl)-4H-1,4-benzoxazine-6-sulfonamide has a molecular weight of 358.30 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-(2,3,4-trifluorophenyl)-4H-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 18147171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).