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

C16H14FN3O3S2 — CID 18580028

IUPAC2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(CSC1=NS(=O)(=O)c2ccccc2N1)NCc1ccc(F)cc1
InChIInChI=1S/C16H14FN3O3S2/c17-12-7-5-11(6-8-12)9-18-15(21)10-24-16-19-13-3-1-2-4-14(13)25(22,23)20-16/h1-8H,9-10H2,(H,18,21)(H,19,20)
InChIKeyUHPKTPWEHAFOSF-UHFFFAOYSA-N
MW379.44 g/mol
LogP2.35
Rot. Bonds4

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

2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 18580028) has the molecular formula C16H14FN3O3S2 and a molecular weight of 379.44 g/mol. Its IUPAC name is 2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID18580028
Molecular FormulaC16H14FN3O3S2
Molecular Weight379.44 g/mol
Exact Mass379.05
IUPAC Name2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(CSC1=NS(=O)(=O)c2ccccc2N1)NCc1ccc(F)cc1
InChIInChI=1S/C16H14FN3O3S2/c17-12-7-5-11(6-8-12)9-18-15(21)10-24-16-19-13-3-1-2-4-14(13)25(22,23)20-16/h1-8H,9-10H2,(H,18,21)(H,19,20)
InChIKeyUHPKTPWEHAFOSF-UHFFFAOYSA-N
XLogP2.35
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide (CID 18580028) is 2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide is O=C(CSC1=NS(=O)(=O)c2ccccc2N1)NCc1ccc(F)cc1.
What is the InChIKey of 2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is UHPKTPWEHAFOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O3S2/c17-12-7-5-11(6-8-12)9-18-15(21)10-24-16-19-13-3-1-2-4-14(13)25(22,23)20-16/h1-8H,9-10H2,(H,18,21)(H,19,20).
What are the key properties of 2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 379.44 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 18580028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).