2-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]-4-(trifluoromethyl)benzenesulfonamide

C17H13F3N2O4S — CID 68978797

IUPAC2-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C(F)(F)F)cc1C=Cc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C17H13F3N2O4S/c18-17(19,20)12-4-6-15(27(21,24)25)11(8-12)3-1-10-2-5-14-13(7-10)22-16(23)9-26-14/h1-8H,9H2,(H,22,23)(H2,21,24,25)
InChIKeyDWZFZVIRYZYUCQ-UHFFFAOYSA-N
MW398.36 g/mol
LogP2.85
Rot. Bonds3

About 2-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]-4-(trifluoromethyl)benzenesulfonamide

2-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 68978797) has the molecular formula C17H13F3N2O4S and a molecular weight of 398.36 g/mol. Its IUPAC name is 2-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID68978797
Molecular FormulaC17H13F3N2O4S
Molecular Weight398.36 g/mol
Exact Mass398.05
IUPAC Name2-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C(F)(F)F)cc1C=Cc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C17H13F3N2O4S/c18-17(19,20)12-4-6-15(27(21,24)25)11(8-12)3-1-10-2-5-14-13(7-10)22-16(23)9-26-14/h1-8H,9H2,(H,22,23)(H2,21,24,25)
InChIKeyDWZFZVIRYZYUCQ-UHFFFAOYSA-N
XLogP2.85
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[2-[2,4-bis(trifluoromethyl)phenyl]ethenyl]-4H-1,4-benzoxazin-3-one
CID 76611324
6-[2-(3-fluoro-4-hydroxyphenyl)ethenyl]-4H-1,4-benzoxazin-3-one
CID 68977937
6-(1,1-difluoroethyl)-4H-1,4-benzoxazin-3-one
CID 84679492
4-methyl-2-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]benzaldehyde
CID 76611328
6-[2-(3-methylphenyl)ethenyl]-4H-1,4-benzoxazin-3-one
CID 68982207
6-[(E)-2-(6-oxo-1H-pyrimidin-2-yl)ethenyl]-4H-1,4-benzoxazin-3-one
CID 100638920
N-[2-chloro-5-(trifluoromethyl)phenyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 22548322
2-(trifluoromethyl)-6,12-dihydrobenzo[c][1,6]benzoxazocin-11-one
CID 154202632
6-(2,2-diphenylethenyl)-4H-1,4-benzoxazin-3-one
CID 11702621
3-amino-3-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid
CID 82480797
6-(2-methyl-1-sulfanylpropan-2-yl)-4H-1,4-benzoxazin-3-one
CID 116866482
tert-butyl N-[3-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enyl]carbamate
CID 169468254

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 2-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]-4-(trifluoromethyl)benzenesulfonamide (CID 68978797) is 2-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 2-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 2-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]-4-(trifluoromethyl)benzenesulfonamide is NS(=O)(=O)c1ccc(C(F)(F)F)cc1C=Cc1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 2-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is DWZFZVIRYZYUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O4S/c18-17(19,20)12-4-6-15(27(21,24)25)11(8-12)3-1-10-2-5-14-13(7-10)22-16(23)9-26-14/h1-8H,9H2,(H,22,23)(H2,21,24,25).
What are the key properties of 2-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]-4-(trifluoromethyl)benzenesulfonamide?
2-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 398.36 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 68978797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).