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

C16H13F2N3O3S2 — CID 7386901

IUPAC2-[(7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(CSC1=NS(=O)(=O)c2cc(F)ccc2N1)NCc1ccc(F)cc1
InChIInChI=1S/C16H13F2N3O3S2/c17-11-3-1-10(2-4-11)8-19-15(22)9-25-16-20-13-6-5-12(18)7-14(13)26(23,24)21-16/h1-7H,8-9H2,(H,19,22)(H,20,21)
InChIKeyMPZKCPZRJLLQKU-UHFFFAOYSA-N
MW397.43 g/mol
LogP2.48
Rot. Bonds4

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

2-[(7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 7386901) has the molecular formula C16H13F2N3O3S2 and a molecular weight of 397.43 g/mol. Its IUPAC name is 2-[(7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID7386901
Molecular FormulaC16H13F2N3O3S2
Molecular Weight397.43 g/mol
Exact Mass397.04
IUPAC Name2-[(7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(CSC1=NS(=O)(=O)c2cc(F)ccc2N1)NCc1ccc(F)cc1
InChIInChI=1S/C16H13F2N3O3S2/c17-11-3-1-10(2-4-11)8-19-15(22)9-25-16-20-13-6-5-12(18)7-14(13)26(23,24)21-16/h1-7H,8-9H2,(H,19,22)(H,20,21)
InChIKeyMPZKCPZRJLLQKU-UHFFFAOYSA-N
XLogP2.48
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.48
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-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[(7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide (CID 7386901) is 2-[(7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide is O=C(CSC1=NS(=O)(=O)c2cc(F)ccc2N1)NCc1ccc(F)cc1.
What is the InChIKey of 2-[(7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is MPZKCPZRJLLQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3O3S2/c17-11-3-1-10(2-4-11)8-19-15(22)9-25-16-20-13-6-5-12(18)7-14(13)26(23,24)21-16/h1-7H,8-9H2,(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-[(4-fluorophenyl)methyl]acetamide?
2-[(7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 397.43 g/mol, XLogP of 2.48, 4 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-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 7386901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).