2-[(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(4-phenylbutan-2-yl)acetamide

C20H23N3O3S2 — CID 18591546

IUPAC2-[(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
SMILESCc1ccc2c(c1)NC(SCC(=O)NC(C)CCc1ccccc1)=NS2(=O)=O
InChIInChI=1S/C20H23N3O3S2/c1-14-8-11-18-17(12-14)22-20(23-28(18,25)26)27-13-19(24)21-15(2)9-10-16-6-4-3-5-7-16/h3-8,11-12,15H,9-10,13H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyXPBCLGJHZRQXJV-UHFFFAOYSA-N
MW417.56 g/mol
LogP3.34
Rot. Bonds6

About 2-[(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(4-phenylbutan-2-yl)acetamide

2-[(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(4-phenylbutan-2-yl)acetamide (PubChem CID 18591546) has the molecular formula C20H23N3O3S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is 2-[(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(4-phenylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-[(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
PubChem CID18591546
Molecular FormulaC20H23N3O3S2
Molecular Weight417.56 g/mol
Exact Mass417.12
IUPAC Name2-[(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
SMILESCc1ccc2c(c1)NC(SCC(=O)NC(C)CCc1ccccc1)=NS2(=O)=O
InChIInChI=1S/C20H23N3O3S2/c1-14-8-11-18-17(12-14)22-20(23-28(18,25)26)27-13-19(24)21-15(2)9-10-16-6-4-3-5-7-16/h3-8,11-12,15H,9-10,13H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyXPBCLGJHZRQXJV-UHFFFAOYSA-N
XLogP3.34
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,5-dimethylphenyl)-2-[(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide
CID 22588831
2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 40814476
3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-N-(4-phenylbutan-2-yl)propanamide
CID 46369350
2-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 16823433
4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methyl-N-(4-phenylbutan-2-yl)butanamide
CID 22588531
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
CID 42894088
2-[[5-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 25361105
2-(4-methylquinolin-2-yl)sulfanyl-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 2488351
2-(4-methylquinolin-2-yl)sulfanyl-N-(4-phenylbutan-2-yl)acetamide
CID 4683672
2-[1-[(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)methyl]cyclopentyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 2135211
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 2340330
2-benzylsulfanyl-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 40617650

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(4-phenylbutan-2-yl)acetamide?
The IUPAC name of 2-[(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(4-phenylbutan-2-yl)acetamide (CID 18591546) is 2-[(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(4-phenylbutan-2-yl)acetamide.
What is the SMILES notation for 2-[(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(4-phenylbutan-2-yl)acetamide?
The canonical SMILES for 2-[(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(4-phenylbutan-2-yl)acetamide is Cc1ccc2c(c1)NC(SCC(=O)NC(C)CCc1ccccc1)=NS2(=O)=O.
What is the InChIKey of 2-[(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(4-phenylbutan-2-yl)acetamide?
The InChIKey is XPBCLGJHZRQXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S2/c1-14-8-11-18-17(12-14)22-20(23-28(18,25)26)27-13-19(24)21-15(2)9-10-16-6-4-3-5-7-16/h3-8,11-12,15H,9-10,13H2,1-2H3,(H,21,24)(H,22,23).
What are the key properties of 2-[(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(4-phenylbutan-2-yl)acetamide?
2-[(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(4-phenylbutan-2-yl)acetamide has a molecular weight of 417.56 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(4-phenylbutan-2-yl)acetamide is sourced from PubChem (CID 18591546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).