3-[6-chloro-2,2-dioxo-1-(2,4,6-trifluorophenyl)-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine

C17H17ClF3N3O2S — CID 25027960

IUPAC3-[6-chloro-2,2-dioxo-1-(2,4,6-trifluorophenyl)-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine
SMILESCNCCCN1Cc2cc(Cl)ccc2N(c2c(F)cc(F)cc2F)S1(=O)=O
InChIInChI=1S/C17H17ClF3N3O2S/c1-22-5-2-6-23-10-11-7-12(18)3-4-16(11)24(27(23,25)26)17-14(20)8-13(19)9-15(17)21/h3-4,7-9,22H,2,5-6,10H2,1H3
InChIKeyRUXJSFHYHXEQJV-UHFFFAOYSA-N
MW419.86 g/mol
LogP3.57
Rot. Bonds5

About 3-[6-chloro-2,2-dioxo-1-(2,4,6-trifluorophenyl)-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine

3-[6-chloro-2,2-dioxo-1-(2,4,6-trifluorophenyl)-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine (PubChem CID 25027960) has the molecular formula C17H17ClF3N3O2S and a molecular weight of 419.86 g/mol. Its IUPAC name is 3-[6-chloro-2,2-dioxo-1-(2,4,6-trifluorophenyl)-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[6-chloro-2,2-dioxo-1-(2,4,6-trifluorophenyl)-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine
PubChem CID25027960
Molecular FormulaC17H17ClF3N3O2S
Molecular Weight419.86 g/mol
Exact Mass419.07
IUPAC Name3-[6-chloro-2,2-dioxo-1-(2,4,6-trifluorophenyl)-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine
SMILESCNCCCN1Cc2cc(Cl)ccc2N(c2c(F)cc(F)cc2F)S1(=O)=O
InChIInChI=1S/C17H17ClF3N3O2S/c1-22-5-2-6-23-10-11-7-12(18)3-4-16(11)24(27(23,25)26)17-14(20)8-13(19)9-15(17)21/h3-4,7-9,22H,2,5-6,10H2,1H3
InChIKeyRUXJSFHYHXEQJV-UHFFFAOYSA-N
XLogP3.57
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.86
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[6-fluoro-1-(2-fluoro-4-methylphenyl)-2,2-dihydroxy-4H-2λ4,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine
CID 68581728
4-(6-fluoro-2,2-dihydroxy-1-phenyl-4H-2λ4,1,3-benzothiadiazin-3-yl)-N-methylbutan-1-amine
CID 68582714
3-[3-(2,4-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine;hydrochloride
CID 69251390
4-[1-(2-fluorophenyl)-2,2-dihydroxy-4H-2λ4,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine
CID 68584140
3-[(3S)-1-(2,5-difluorophenyl)-6-fluoro-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine
CID 59761318
3-[1-(2,5-difluorophenyl)-6-fluoro-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-3-yl]-N-methylpropan-1-amine
CID 59761277
3-(5-chloro-1-methyl-2,3-dihydroindol-2-yl)-N-methylpropan-1-amine
CID 117201111
3-[3-(2-fluoro-4-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine
CID 59757041
3-[4-fluoro-1-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl]-N-methylpropan-1-amine;hydrochloride
CID 69251786
3-[1-(2,6-difluorophenyl)-6-fluoro-2,2-dihydroxy-3,4-dihydro-2λ4,1-benzothiazin-3-yl]-N-methylpropan-1-amine
CID 69260217
3-[1-(2,4-difluorophenyl)-4-fluoro-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-3-yl]-N-methylpropan-1-amine;hydrochloride
CID 69251215
3-(3-chloropropyl)-1-(3-methylphenyl)-4H-2λ6,1,3-benzothiadiazine 2,2-dioxide
CID 68584013

Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-2,2-dioxo-1-(2,4,6-trifluorophenyl)-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine?
The IUPAC name of 3-[6-chloro-2,2-dioxo-1-(2,4,6-trifluorophenyl)-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine (CID 25027960) is 3-[6-chloro-2,2-dioxo-1-(2,4,6-trifluorophenyl)-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[6-chloro-2,2-dioxo-1-(2,4,6-trifluorophenyl)-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[6-chloro-2,2-dioxo-1-(2,4,6-trifluorophenyl)-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine is CNCCCN1Cc2cc(Cl)ccc2N(c2c(F)cc(F)cc2F)S1(=O)=O.
What is the InChIKey of 3-[6-chloro-2,2-dioxo-1-(2,4,6-trifluorophenyl)-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine?
The InChIKey is RUXJSFHYHXEQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N3O2S/c1-22-5-2-6-23-10-11-7-12(18)3-4-16(11)24(27(23,25)26)17-14(20)8-13(19)9-15(17)21/h3-4,7-9,22H,2,5-6,10H2,1H3.
What are the key properties of 3-[6-chloro-2,2-dioxo-1-(2,4,6-trifluorophenyl)-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine?
3-[6-chloro-2,2-dioxo-1-(2,4,6-trifluorophenyl)-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine has a molecular weight of 419.86 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-2,2-dioxo-1-(2,4,6-trifluorophenyl)-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 25027960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).