N-[(2-chlorophenyl)methyl]-2-[(7-fluoro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide

C16H13ClFN3O3S2 — CID 16823442

IUPACN-[(2-chlorophenyl)methyl]-2-[(7-fluoro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide
SMILESO=C(CSC1=NS(=O)(=O)c2cc(F)ccc2N1)NCc1ccccc1Cl
InChIInChI=1S/C16H13ClFN3O3S2/c17-12-4-2-1-3-10(12)8-19-15(22)9-25-16-20-13-6-5-11(18)7-14(13)26(23,24)21-16/h1-7H,8-9H2,(H,19,22)(H,20,21)
InChIKeyXHSJHIIDJRNENT-UHFFFAOYSA-N
MW413.88 g/mol
LogP3.00
Rot. Bonds4

About N-[(2-chlorophenyl)methyl]-2-[(7-fluoro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide

N-[(2-chlorophenyl)methyl]-2-[(7-fluoro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide (PubChem CID 16823442) has the molecular formula C16H13ClFN3O3S2 and a molecular weight of 413.88 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[(7-fluoro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-[(7-fluoro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide
PubChem CID16823442
Molecular FormulaC16H13ClFN3O3S2
Molecular Weight413.88 g/mol
Exact Mass413.01
IUPAC NameN-[(2-chlorophenyl)methyl]-2-[(7-fluoro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide
SMILESO=C(CSC1=NS(=O)(=O)c2cc(F)ccc2N1)NCc1ccccc1Cl
InChIInChI=1S/C16H13ClFN3O3S2/c17-12-4-2-1-3-10(12)8-19-15(22)9-25-16-20-13-6-5-11(18)7-14(13)26(23,24)21-16/h1-7H,8-9H2,(H,19,22)(H,20,21)
InChIKeyXHSJHIIDJRNENT-UHFFFAOYSA-N
XLogP3.00
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chlorophenyl)-2-[(7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide
CID 7386874
2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 18579967
N-(3,5-dimethylphenyl)-2-[(7-fluoro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide
CID 7386859
N-[(2-chlorophenyl)methyl]-2-(2,5-difluorophenyl)sulfanylacetamide
CID 9209761
N-[(2-chlorophenyl)methyl]-2-(2,4-difluorophenyl)sulfanylacetamide
CID 9046111
N-[(2-chlorophenyl)methyl]-2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetamide
CID 46274970
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 22588883
N-(3,4-dichlorophenyl)-2-[(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide
CID 18579973
N-[(2-chlorophenyl)methyl]-2-[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylacetamide
CID 8543095
N-[(2-chlorophenyl)methyl]-2-(3,4-difluorophenyl)sulfanylacetamide
CID 7736953
N-[(2-chlorophenyl)methyl]-3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]propanamide
CID 46279843
N-[(2-chlorophenyl)methyl]-2-[[2-(4-fluorophenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53109559

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-[(7-fluoro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-[(7-fluoro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide (CID 16823442) is N-[(2-chlorophenyl)methyl]-2-[(7-fluoro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-[(7-fluoro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-[(7-fluoro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide is O=C(CSC1=NS(=O)(=O)c2cc(F)ccc2N1)NCc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-[(7-fluoro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide?
The InChIKey is XHSJHIIDJRNENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3O3S2/c17-12-4-2-1-3-10(12)8-19-15(22)9-25-16-20-13-6-5-11(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 N-[(2-chlorophenyl)methyl]-2-[(7-fluoro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide?
N-[(2-chlorophenyl)methyl]-2-[(7-fluoro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide has a molecular weight of 413.88 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-[(7-fluoro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 16823442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).