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

C26H27N3O3S2 — CID 40814476

IUPAC2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
SMILESC[C@H](CCc1ccccc1)NC(=O)CSC1=NS(=O)(=O)c2ccccc2N1Cc1ccccc1
InChIInChI=1S/C26H27N3O3S2/c1-20(16-17-21-10-4-2-5-11-21)27-25(30)19-33-26-28-34(31,32)24-15-9-8-14-23(24)29(26)18-22-12-6-3-7-13-22/h2-15,20H,16-19H2,1H3,(H,27,30)/t20-/m1/s1
InChIKeyDHMNBRHLTPBBHE-HXUWFJFHSA-N
MW493.65 g/mol
LogP4.62
Rot. Bonds8

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

2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide (PubChem CID 40814476) has the molecular formula C26H27N3O3S2 and a molecular weight of 493.65 g/mol. Its IUPAC name is 2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
PubChem CID40814476
Molecular FormulaC26H27N3O3S2
Molecular Weight493.65 g/mol
Exact Mass493.15
IUPAC Name2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
SMILESC[C@H](CCc1ccccc1)NC(=O)CSC1=NS(=O)(=O)c2ccccc2N1Cc1ccccc1
InChIInChI=1S/C26H27N3O3S2/c1-20(16-17-21-10-4-2-5-11-21)27-25(30)19-33-26-28-34(31,32)24-15-9-8-14-23(24)29(26)18-22-12-6-3-7-13-22/h2-15,20H,16-19H2,1H3,(H,27,30)/t20-/m1/s1
InChIKeyDHMNBRHLTPBBHE-HXUWFJFHSA-N
XLogP4.62
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-phenylacetamide
CID 22589263
ethyl 4-[[2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate
CID 22589335
2-[(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
CID 18591546
2-benzylsulfanyl-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 40617650
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
methyl 3-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanylmethyl]-4-methoxybenzoate
CID 22589351
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(4-phenylbutan-2-yl)acetamide
CID 3456219
3-oxo-3-(4-phenylbutan-2-ylamino)propanoic acid
CID 55049062
N-[(2R)-4-phenylbutan-2-yl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 2364920
N,N'-bis[(2S)-4-phenylbutan-2-yl]butanediamide
CID 7409928
4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methyl-N-(4-phenylbutan-2-yl)butanamide
CID 22588531
2-(2-methylquinazolin-4-yl)sulfanyl-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 7145553

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide?
The IUPAC name of 2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide (CID 40814476) is 2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide.
What is the SMILES notation for 2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide?
The canonical SMILES for 2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide is C[C@H](CCc1ccccc1)NC(=O)CSC1=NS(=O)(=O)c2ccccc2N1Cc1ccccc1.
What is the InChIKey of 2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide?
The InChIKey is DHMNBRHLTPBBHE-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H27N3O3S2/c1-20(16-17-21-10-4-2-5-11-21)27-25(30)19-33-26-28-34(31,32)24-15-9-8-14-23(24)29(26)18-22-12-6-3-7-13-22/h2-15,20H,16-19H2,1H3,(H,27,30)/t20-/m1/s1.
What are the key properties of 2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide?
2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide has a molecular weight of 493.65 g/mol, XLogP of 4.62, 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-[(2R)-4-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 40814476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).