N-(3,5-dimethylphenyl)-2-[(7-fluoro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide

C17H16FN3O3S2 — CID 7386859

IUPACN-(3,5-dimethylphenyl)-2-[(7-fluoro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide
SMILESCc1cc(C)cc(NC(=O)CSC2=NS(=O)(=O)c3cc(F)ccc3N2)c1
InChIInChI=1S/C17H16FN3O3S2/c1-10-5-11(2)7-13(6-10)19-16(22)9-25-17-20-14-4-3-12(18)8-15(14)26(23,24)21-17/h3-8H,9H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyDCYWXTZVURMLLD-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.28
Rot. Bonds3

About N-(3,5-dimethylphenyl)-2-[(7-fluoro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide

N-(3,5-dimethylphenyl)-2-[(7-fluoro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide (PubChem CID 7386859) has the molecular formula C17H16FN3O3S2 and a molecular weight of 393.47 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-[(7-fluoro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-2-[(7-fluoro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide
PubChem CID7386859
Molecular FormulaC17H16FN3O3S2
Molecular Weight393.47 g/mol
Exact Mass393.06
IUPAC NameN-(3,5-dimethylphenyl)-2-[(7-fluoro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide
SMILESCc1cc(C)cc(NC(=O)CSC2=NS(=O)(=O)c3cc(F)ccc3N2)c1
InChIInChI=1S/C17H16FN3O3S2/c1-10-5-11(2)7-13(6-10)19-16(22)9-25-17-20-14-4-3-12(18)8-15(14)26(23,24)21-17/h3-8H,9H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyDCYWXTZVURMLLD-UHFFFAOYSA-N
XLogP3.28
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,5-dimethylphenyl)-2-[(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide
CID 18579957
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
2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 16823433
N-(4-acetamidophenyl)-2-[(7-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide
CID 18580022
N-(2,5-dimethylphenyl)-2-[(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide
CID 22588831
N-(3-chloro-4-methylphenyl)-2-[(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide
CID 18591535
7-fluoro-3-prop-2-ynylsulfanyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 82213848
N-(3,4-dichlorophenyl)-2-[(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide
CID 18579973
methyl 4-[[2-[(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate
CID 18580017
N-(3,5-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1005550
2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 22589091

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-[(7-fluoro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3,5-dimethylphenyl)-2-[(7-fluoro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide (CID 7386859) is N-(3,5-dimethylphenyl)-2-[(7-fluoro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-2-[(7-fluoro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-2-[(7-fluoro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide is Cc1cc(C)cc(NC(=O)CSC2=NS(=O)(=O)c3cc(F)ccc3N2)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-2-[(7-fluoro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide?
The InChIKey is DCYWXTZVURMLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O3S2/c1-10-5-11(2)7-13(6-10)19-16(22)9-25-17-20-14-4-3-12(18)8-15(14)26(23,24)21-17/h3-8H,9H2,1-2H3,(H,19,22)(H,20,21).
What are the key properties of N-(3,5-dimethylphenyl)-2-[(7-fluoro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide?
N-(3,5-dimethylphenyl)-2-[(7-fluoro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide has a molecular weight of 393.47 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-2-[(7-fluoro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 7386859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).