2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(3-phenylpropyl)acetamide

C25H25N3O3S2 — CID 22589283

IUPAC2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(3-phenylpropyl)acetamide
SMILESO=C(CSC1=NS(=O)(=O)c2ccccc2N1Cc1ccccc1)NCCCc1ccccc1
InChIInChI=1S/C25H25N3O3S2/c29-24(26-17-9-14-20-10-3-1-4-11-20)19-32-25-27-33(30,31)23-16-8-7-15-22(23)28(25)18-21-12-5-2-6-13-21/h1-8,10-13,15-16H,9,14,17-19H2,(H,26,29)
InChIKeyIMTVLKKHOKEUKL-UHFFFAOYSA-N
MW479.63 g/mol
LogP4.23
Rot. Bonds8

About 2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(3-phenylpropyl)acetamide

2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(3-phenylpropyl)acetamide (PubChem CID 22589283) has the molecular formula C25H25N3O3S2 and a molecular weight of 479.63 g/mol. Its IUPAC name is 2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(3-phenylpropyl)acetamide.

Molecular Properties

Compound Name2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(3-phenylpropyl)acetamide
PubChem CID22589283
Molecular FormulaC25H25N3O3S2
Molecular Weight479.63 g/mol
Exact Mass479.13
IUPAC Name2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(3-phenylpropyl)acetamide
SMILESO=C(CSC1=NS(=O)(=O)c2ccccc2N1Cc1ccccc1)NCCCc1ccccc1
InChIInChI=1S/C25H25N3O3S2/c29-24(26-17-9-14-20-10-3-1-4-11-20)19-32-25-27-33(30,31)23-16-8-7-15-22(23)28(25)18-21-12-5-2-6-13-21/h1-8,10-13,15-16H,9,14,17-19H2,(H,26,29)
InChIKeyIMTVLKKHOKEUKL-UHFFFAOYSA-N
XLogP4.23
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-phenylacetamide
CID 22589263
2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 40814476
ethyl 4-[[2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate
CID 22589335
N-(3-phenylpropyl)-2-phenylsulfanylacetamide
CID 2098867
2-[(1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 22589041
2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 22589091
2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(2-chloro-4-methylphenyl)acetamide
CID 16804723
2-(3-aminopyrazin-2-yl)sulfanyl-N-(3-phenylpropyl)acetamide
CID 106679306
ethyl 2-[[2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate
CID 16956394
2-[(1,1-dioxo-4-propyl-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 16824588
3-[2-oxo-2-(3-phenylpropylamino)ethyl]sulfanylpropanoic acid
CID 43091329
2-(2,2-dimethyl-1,1,4-trioxo-3H-1λ6,5-benzothiazepin-5-yl)-N-(2-phenylethyl)acetamide
CID 122176140

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(3-phenylpropyl)acetamide?
The IUPAC name of 2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(3-phenylpropyl)acetamide (CID 22589283) is 2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(3-phenylpropyl)acetamide.
What is the SMILES notation for 2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(3-phenylpropyl)acetamide?
The canonical SMILES for 2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(3-phenylpropyl)acetamide is O=C(CSC1=NS(=O)(=O)c2ccccc2N1Cc1ccccc1)NCCCc1ccccc1.
What is the InChIKey of 2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(3-phenylpropyl)acetamide?
The InChIKey is IMTVLKKHOKEUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S2/c29-24(26-17-9-14-20-10-3-1-4-11-20)19-32-25-27-33(30,31)23-16-8-7-15-22(23)28(25)18-21-12-5-2-6-13-21/h1-8,10-13,15-16H,9,14,17-19H2,(H,26,29).
What are the key properties of 2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(3-phenylpropyl)acetamide?
2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(3-phenylpropyl)acetamide has a molecular weight of 479.63 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(3-phenylpropyl)acetamide is sourced from PubChem (CID 22589283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).