(E)-N-(2,2-dioxo-1,2λ6-benzoxathiin-6-yl)-3-(4-fluorophenyl)prop-2-enamide

C17H12FNO4S — CID 162674534

IUPAC(E)-N-(2,2-dioxo-1,2λ6-benzoxathiin-6-yl)-3-(4-fluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)Nc1ccc2c(c1)C=CS(=O)(=O)O2
InChIInChI=1S/C17H12FNO4S/c18-14-4-1-12(2-5-14)3-8-17(20)19-15-6-7-16-13(11-15)9-10-24(21,22)23-16/h1-11H,(H,19,20)/b8-3+
InChIKeyYNEHIGLGCBHIHO-FPYGCLRLSA-N
MW345.35 g/mol
LogP3.17
Rot. Bonds3

About (E)-N-(2,2-dioxo-1,2λ6-benzoxathiin-6-yl)-3-(4-fluorophenyl)prop-2-enamide

(E)-N-(2,2-dioxo-1,2λ6-benzoxathiin-6-yl)-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 162674534) has the molecular formula C17H12FNO4S and a molecular weight of 345.35 g/mol. Its IUPAC name is (E)-N-(2,2-dioxo-1,2λ6-benzoxathiin-6-yl)-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2,2-dioxo-1,2λ6-benzoxathiin-6-yl)-3-(4-fluorophenyl)prop-2-enamide
PubChem CID162674534
Molecular FormulaC17H12FNO4S
Molecular Weight345.35 g/mol
Exact Mass345.05
IUPAC Name(E)-N-(2,2-dioxo-1,2λ6-benzoxathiin-6-yl)-3-(4-fluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)Nc1ccc2c(c1)C=CS(=O)(=O)O2
InChIInChI=1S/C17H12FNO4S/c18-14-4-1-12(2-5-14)3-8-17(20)19-15-6-7-16-13(11-15)9-10-24(21,22)23-16/h1-11H,(H,19,20)/b8-3+
InChIKeyYNEHIGLGCBHIHO-FPYGCLRLSA-N
XLogP3.17
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-difluorophenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 4695232
(E)-N-(3-acetamidophenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 2671059
(E)-3-(4-fluorophenyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enamide
CID 108933380
(E)-N-(3-amino-4-chlorophenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 28867683
(E)-N-(1,3-dioxoisoindol-5-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 17172115
N-(2,2-dioxo-1,2λ6-benzoxathiin-6-yl)-2-phenylacetamide
CID 118737273
(E)-N-dibenzofuran-2-yl-3-(4-fluorophenyl)prop-2-enamide
CID 16552380
4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide
CID 7729326
(E)-N-(4-chloro-3-cyanophenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 18285555
(E)-3-(4-fluorophenyl)-N-[3-(trifluoromethoxy)phenyl]prop-2-enamide
CID 38032223
N-(4-fluoro-3-nitrophenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 874270
3-(4-fluorophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5235335

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2,2-dioxo-1,2λ6-benzoxathiin-6-yl)-3-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(2,2-dioxo-1,2λ6-benzoxathiin-6-yl)-3-(4-fluorophenyl)prop-2-enamide (CID 162674534) is (E)-N-(2,2-dioxo-1,2λ6-benzoxathiin-6-yl)-3-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2,2-dioxo-1,2λ6-benzoxathiin-6-yl)-3-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(2,2-dioxo-1,2λ6-benzoxathiin-6-yl)-3-(4-fluorophenyl)prop-2-enamide is O=C(/C=C/c1ccc(F)cc1)Nc1ccc2c(c1)C=CS(=O)(=O)O2.
What is the InChIKey of (E)-N-(2,2-dioxo-1,2λ6-benzoxathiin-6-yl)-3-(4-fluorophenyl)prop-2-enamide?
The InChIKey is YNEHIGLGCBHIHO-FPYGCLRLSA-N. The full InChI is InChI=1S/C17H12FNO4S/c18-14-4-1-12(2-5-14)3-8-17(20)19-15-6-7-16-13(11-15)9-10-24(21,22)23-16/h1-11H,(H,19,20)/b8-3+.
What are the key properties of (E)-N-(2,2-dioxo-1,2λ6-benzoxathiin-6-yl)-3-(4-fluorophenyl)prop-2-enamide?
(E)-N-(2,2-dioxo-1,2λ6-benzoxathiin-6-yl)-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 345.35 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2,2-dioxo-1,2λ6-benzoxathiin-6-yl)-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 162674534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).