3-[2,2-dioxo-3-[3-(trifluoromethoxy)phenyl]-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine

C17H18F3N3O3S — CID 59757069

IUPAC3-[2,2-dioxo-3-[3-(trifluoromethoxy)phenyl]-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine
SMILESCNCCCN1c2ccccc2N(c2cccc(OC(F)(F)F)c2)S1(=O)=O
InChIInChI=1S/C17H18F3N3O3S/c1-21-10-5-11-22-15-8-2-3-9-16(15)23(27(22,24)25)13-6-4-7-14(12-13)26-17(18,19)20/h2-4,6-9,12,21H,5,10-11H2,1H3
InChIKeyPHVFFDFQYXACOM-UHFFFAOYSA-N
MW401.41 g/mol
LogP3.40
Rot. Bonds6

About 3-[2,2-dioxo-3-[3-(trifluoromethoxy)phenyl]-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine

3-[2,2-dioxo-3-[3-(trifluoromethoxy)phenyl]-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine (PubChem CID 59757069) has the molecular formula C17H18F3N3O3S and a molecular weight of 401.41 g/mol. Its IUPAC name is 3-[2,2-dioxo-3-[3-(trifluoromethoxy)phenyl]-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[2,2-dioxo-3-[3-(trifluoromethoxy)phenyl]-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine
PubChem CID59757069
Molecular FormulaC17H18F3N3O3S
Molecular Weight401.41 g/mol
Exact Mass401.10
IUPAC Name3-[2,2-dioxo-3-[3-(trifluoromethoxy)phenyl]-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine
SMILESCNCCCN1c2ccccc2N(c2cccc(OC(F)(F)F)c2)S1(=O)=O
InChIInChI=1S/C17H18F3N3O3S/c1-21-10-5-11-22-15-8-2-3-9-16(15)23(27(22,24)25)13-6-4-7-14(12-13)26-17(18,19)20/h2-4,6-9,12,21H,5,10-11H2,1H3
InChIKeyPHVFFDFQYXACOM-UHFFFAOYSA-N
XLogP3.40
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(methylamino)propyl]-2,2-dioxo-1-phenyl-2λ6,1,3-benzothiadiazole-5-carbonitrile
CID 24937129
(2S)-4-[3-(3-methoxyphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol
CID 46831083
3-(3-methoxyphenyl)-1-[2-[(2S)-oxiran-2-yl]ethyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide
CID 46831084
N-[3-(methylamino)propyl]-3-(trifluoromethoxy)benzenesulfonamide;hydrochloride
CID 119965033
4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)butan-1-amine;ethane
CID 143693852
(2R)-5-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)pentan-2-ol
CID 59778715
N-[2-(methylamino)ethyl]-3-(trifluoromethoxy)benzenesulfonamide
CID 62659680
(2S)-4-[3-(2,6-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol
CID 46831395
(2R)-4-[3-(2,6-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol
CID 46834260
3-[3-(2,6-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propan-1-amine
CID 59757026
3-phenyl-1-(3-piperidin-4-ylpropyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide;hydrochloride
CID 68707827
N-methyl-4-[3-(trifluoromethoxy)phenyl]but-3-en-1-amine
CID 79591557

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-dioxo-3-[3-(trifluoromethoxy)phenyl]-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine?
The IUPAC name of 3-[2,2-dioxo-3-[3-(trifluoromethoxy)phenyl]-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine (CID 59757069) is 3-[2,2-dioxo-3-[3-(trifluoromethoxy)phenyl]-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[2,2-dioxo-3-[3-(trifluoromethoxy)phenyl]-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[2,2-dioxo-3-[3-(trifluoromethoxy)phenyl]-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine is CNCCCN1c2ccccc2N(c2cccc(OC(F)(F)F)c2)S1(=O)=O.
What is the InChIKey of 3-[2,2-dioxo-3-[3-(trifluoromethoxy)phenyl]-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine?
The InChIKey is PHVFFDFQYXACOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O3S/c1-21-10-5-11-22-15-8-2-3-9-16(15)23(27(22,24)25)13-6-4-7-14(12-13)26-17(18,19)20/h2-4,6-9,12,21H,5,10-11H2,1H3.
What are the key properties of 3-[2,2-dioxo-3-[3-(trifluoromethoxy)phenyl]-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine?
3-[2,2-dioxo-3-[3-(trifluoromethoxy)phenyl]-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine has a molecular weight of 401.41 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-dioxo-3-[3-(trifluoromethoxy)phenyl]-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 59757069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).