2-[(7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide

C17H16FN3O3S2 — CID 7386906

IUPAC2-[(7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide
SMILESO=C(CSC1=NS(=O)(=O)c2cc(F)ccc2N1)NCCc1ccccc1
InChIInChI=1S/C17H16FN3O3S2/c18-13-6-7-14-15(10-13)26(23,24)21-17(20-14)25-11-16(22)19-9-8-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,19,22)(H,20,21)
InChIKeyADBVETNOWQEIHW-UHFFFAOYSA-N
MW393.47 g/mol
LogP2.39
Rot. Bonds5

About 2-[(7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide

2-[(7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide (PubChem CID 7386906) has the molecular formula C17H16FN3O3S2 and a molecular weight of 393.47 g/mol. Its IUPAC name is 2-[(7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[(7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide
PubChem CID7386906
Molecular FormulaC17H16FN3O3S2
Molecular Weight393.47 g/mol
Exact Mass393.06
IUPAC Name2-[(7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide
SMILESO=C(CSC1=NS(=O)(=O)c2cc(F)ccc2N1)NCCc1ccccc1
InChIInChI=1S/C17H16FN3O3S2/c18-13-6-7-14-15(10-13)26(23,24)21-17(20-14)25-11-16(22)19-9-8-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,19,22)(H,20,21)
InChIKeyADBVETNOWQEIHW-UHFFFAOYSA-N
XLogP2.39
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[(7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide (CID 7386906) is 2-[(7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[(7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[(7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide is O=C(CSC1=NS(=O)(=O)c2cc(F)ccc2N1)NCCc1ccccc1.
What is the InChIKey of 2-[(7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide?
The InChIKey is ADBVETNOWQEIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O3S2/c18-13-6-7-14-15(10-13)26(23,24)21-17(20-14)25-11-16(22)19-9-8-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,19,22)(H,20,21).
What are the key properties of 2-[(7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide?
2-[(7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide has a molecular weight of 393.47 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 7386906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).