3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-N-(4-phenylbutan-2-yl)propanamide

C21H22F3N3O3S — CID 46369350

IUPAC3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-N-(4-phenylbutan-2-yl)propanamide
SMILESCC(CCc1ccccc1)NC(=O)CCC1=NS(=O)(=O)c2ccc(C(F)(F)F)cc2N1
InChIInChI=1S/C21H22F3N3O3S/c1-14(7-8-15-5-3-2-4-6-15)25-20(28)12-11-19-26-17-13-16(21(22,23)24)9-10-18(17)31(29,30)27-19/h2-6,9-10,13-14H,7-8,11-12H2,1H3,(H,25,28)(H,26,27)
InChIKeyBOHYGMMRKZOUFQ-UHFFFAOYSA-N
MW453.49 g/mol
LogP4.14
Rot. Bonds7

About 3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-N-(4-phenylbutan-2-yl)propanamide

3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-N-(4-phenylbutan-2-yl)propanamide (PubChem CID 46369350) has the molecular formula C21H22F3N3O3S and a molecular weight of 453.49 g/mol. Its IUPAC name is 3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-N-(4-phenylbutan-2-yl)propanamide.

Molecular Properties

Compound Name3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-N-(4-phenylbutan-2-yl)propanamide
PubChem CID46369350
Molecular FormulaC21H22F3N3O3S
Molecular Weight453.49 g/mol
Exact Mass453.13
IUPAC Name3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-N-(4-phenylbutan-2-yl)propanamide
SMILESCC(CCc1ccccc1)NC(=O)CCC1=NS(=O)(=O)c2ccc(C(F)(F)F)cc2N1
InChIInChI=1S/C21H22F3N3O3S/c1-14(7-8-15-5-3-2-4-6-15)25-20(28)12-11-19-26-17-13-16(21(22,23)24)9-10-18(17)31(29,30)27-19/h2-6,9-10,13-14H,7-8,11-12H2,1H3,(H,25,28)(H,26,27)
InChIKeyBOHYGMMRKZOUFQ-UHFFFAOYSA-N
XLogP4.14
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-chlorophenyl)methyl]-3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]propanamide
CID 46279843
3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 20921929
4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methyl-N-(4-phenylbutan-2-yl)butanamide
CID 22588531
2-[(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
CID 18591546
3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide
CID 22588717
2-[1-[(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)methyl]cyclopentyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 2135211
N,N'-bis[(2S)-4-phenylbutan-2-yl]butanediamide
CID 7409928
3-(4-fluorophenyl)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 94870735
3-(4-fluorophenyl)-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 95901327
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-(trifluoromethyl)benzoate
CID 71823627
N,N'-bis[(2R)-4-phenylbutan-2-yl]hexanediamide
CID 7406180
4-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]benzoic acid
CID 119179231

Frequently Asked Questions

What is the IUPAC name of 3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-N-(4-phenylbutan-2-yl)propanamide?
The IUPAC name of 3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-N-(4-phenylbutan-2-yl)propanamide (CID 46369350) is 3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-N-(4-phenylbutan-2-yl)propanamide.
What is the SMILES notation for 3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-N-(4-phenylbutan-2-yl)propanamide?
The canonical SMILES for 3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-N-(4-phenylbutan-2-yl)propanamide is CC(CCc1ccccc1)NC(=O)CCC1=NS(=O)(=O)c2ccc(C(F)(F)F)cc2N1.
What is the InChIKey of 3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-N-(4-phenylbutan-2-yl)propanamide?
The InChIKey is BOHYGMMRKZOUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O3S/c1-14(7-8-15-5-3-2-4-6-15)25-20(28)12-11-19-26-17-13-16(21(22,23)24)9-10-18(17)31(29,30)27-19/h2-6,9-10,13-14H,7-8,11-12H2,1H3,(H,25,28)(H,26,27).
What are the key properties of 3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-N-(4-phenylbutan-2-yl)propanamide?
3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-N-(4-phenylbutan-2-yl)propanamide has a molecular weight of 453.49 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-N-(4-phenylbutan-2-yl)propanamide is sourced from PubChem (CID 46369350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).