4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methyl-N-(4-phenylbutan-2-yl)butanamide

C22H27N3O3S — CID 22588531

IUPAC4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methyl-N-(4-phenylbutan-2-yl)butanamide
SMILESCC(CC(=O)NC(C)CCc1ccccc1)CC1=NS(=O)(=O)c2ccccc2N1
InChIInChI=1S/C22H27N3O3S/c1-16(14-21-24-19-10-6-7-11-20(19)29(27,28)25-21)15-22(26)23-17(2)12-13-18-8-4-3-5-9-18/h3-11,16-17H,12-15H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyFYQMIILTOXGPAM-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.75
Rot. Bonds8

About 4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methyl-N-(4-phenylbutan-2-yl)butanamide

4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methyl-N-(4-phenylbutan-2-yl)butanamide (PubChem CID 22588531) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is 4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methyl-N-(4-phenylbutan-2-yl)butanamide.

Molecular Properties

Compound Name4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methyl-N-(4-phenylbutan-2-yl)butanamide
PubChem CID22588531
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methyl-N-(4-phenylbutan-2-yl)butanamide
SMILESCC(CC(=O)NC(C)CCc1ccccc1)CC1=NS(=O)(=O)c2ccccc2N1
InChIInChI=1S/C22H27N3O3S/c1-16(14-21-24-19-10-6-7-11-20(19)29(27,28)25-21)15-22(26)23-17(2)12-13-18-8-4-3-5-9-18/h3-11,16-17H,12-15H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyFYQMIILTOXGPAM-UHFFFAOYSA-N
XLogP3.75
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methyl-N-(4-phenylbutan-2-yl)butanamide with MolForge

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Related Compounds

(3S)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methyl-N-(3-phenylpropyl)butanamide
CID 42585078
2-[1-[(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)methyl]cyclopentyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 2135211
(3R)-N-(3,4-difluorophenyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide
CID 92715069
3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-N-(4-phenylbutan-2-yl)propanamide
CID 46369350
2-[(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
CID 18591546
2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-[(2R)-2-phenylpropyl]acetamide
CID 51661460
N,N'-bis[(2S)-4-phenylbutan-2-yl]butanediamide
CID 7409928
2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 40814476
(3S)-3-phenyl-N-[(2R)-4-phenylbutan-2-yl]butanamide
CID 40591277
(3R)-3-methyl-N-[(2R)-4-phenylbutan-2-yl]-N'-(4-propan-2-ylphenyl)pentanediamide
CID 7324001
N-[1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methylamino]-1-oxopropan-2-yl]-3,3,3-trifluoropropanamide
CID 166401129
3-oxo-3-(4-phenylbutan-2-ylamino)propanoic acid
CID 55049062

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methyl-N-(4-phenylbutan-2-yl)butanamide?
The IUPAC name of 4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methyl-N-(4-phenylbutan-2-yl)butanamide (CID 22588531) is 4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methyl-N-(4-phenylbutan-2-yl)butanamide.
What is the SMILES notation for 4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methyl-N-(4-phenylbutan-2-yl)butanamide?
The canonical SMILES for 4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methyl-N-(4-phenylbutan-2-yl)butanamide is CC(CC(=O)NC(C)CCc1ccccc1)CC1=NS(=O)(=O)c2ccccc2N1.
What is the InChIKey of 4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methyl-N-(4-phenylbutan-2-yl)butanamide?
The InChIKey is FYQMIILTOXGPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-16(14-21-24-19-10-6-7-11-20(19)29(27,28)25-21)15-22(26)23-17(2)12-13-18-8-4-3-5-9-18/h3-11,16-17H,12-15H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of 4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methyl-N-(4-phenylbutan-2-yl)butanamide?
4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methyl-N-(4-phenylbutan-2-yl)butanamide has a molecular weight of 413.54 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methyl-N-(4-phenylbutan-2-yl)butanamide is sourced from PubChem (CID 22588531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).