4-[6-fluoro-1-(2-fluoro-4-methylphenyl)-2,2-dihydroxy-4H-2λ4,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine

C19H25F2N3O2S — CID 68581728

IUPAC4-[6-fluoro-1-(2-fluoro-4-methylphenyl)-2,2-dihydroxy-4H-2λ4,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine
SMILESCNCCCCN1Cc2cc(F)ccc2N(c2ccc(C)cc2F)S1(O)O
InChIInChI=1S/C19H25F2N3O2S/c1-14-5-7-19(17(21)11-14)24-18-8-6-16(20)12-15(18)13-23(27(24,25)26)10-4-3-9-22-2/h5-8,11-12,22,25-26H,3-4,9-10,13H2,1-2H3
InChIKeyVKWJCJQBPDPECD-UHFFFAOYSA-N
MW397.49 g/mol
LogP4.81
Rot. Bonds6

About 4-[6-fluoro-1-(2-fluoro-4-methylphenyl)-2,2-dihydroxy-4H-2λ4,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine

4-[6-fluoro-1-(2-fluoro-4-methylphenyl)-2,2-dihydroxy-4H-2λ4,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine (PubChem CID 68581728) has the molecular formula C19H25F2N3O2S and a molecular weight of 397.49 g/mol. Its IUPAC name is 4-[6-fluoro-1-(2-fluoro-4-methylphenyl)-2,2-dihydroxy-4H-2λ4,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine.

Molecular Properties

Compound Name4-[6-fluoro-1-(2-fluoro-4-methylphenyl)-2,2-dihydroxy-4H-2λ4,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine
PubChem CID68581728
Molecular FormulaC19H25F2N3O2S
Molecular Weight397.49 g/mol
Exact Mass397.16
IUPAC Name4-[6-fluoro-1-(2-fluoro-4-methylphenyl)-2,2-dihydroxy-4H-2λ4,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine
SMILESCNCCCCN1Cc2cc(F)ccc2N(c2ccc(C)cc2F)S1(O)O
InChIInChI=1S/C19H25F2N3O2S/c1-14-5-7-19(17(21)11-14)24-18-8-6-16(20)12-15(18)13-23(27(24,25)26)10-4-3-9-22-2/h5-8,11-12,22,25-26H,3-4,9-10,13H2,1-2H3
InChIKeyVKWJCJQBPDPECD-UHFFFAOYSA-N
XLogP4.81
TPSA58.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(6-fluoro-2,2-dihydroxy-1-phenyl-4H-2λ4,1,3-benzothiadiazin-3-yl)-N-methylbutan-1-amine
CID 68582714
4-[1-(2-fluorophenyl)-2,2-dihydroxy-4H-2λ4,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine
CID 68584140
3-[(3R)-6-fluoro-1-(2-fluoro-4-methylphenyl)-2,2-dihydroxy-3,4-dihydro-2λ4,1-benzothiazin-3-yl]-N-methylpropan-1-amine
CID 69260798
3-[3-(2-fluoro-4-methylphenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine
CID 68898549
3-[2,2-dihydroxy-1-(4-methylphenyl)-4H-2λ4,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine;hydrochloride
CID 68583718
N-methyl-4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-1-amine
CID 60840997
3-[6-chloro-2,2-dioxo-1-(2,4,6-trifluorophenyl)-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine
CID 25027960
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-(2-fluoro-4-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine
CID 59757041
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-[(3S)-6-fluoro-2,2-dihydroxy-1-(2-methylphenyl)-3,4-dihydro-2λ4,1-benzothiazin-3-yl]-N-methylpropan-1-amine
CID 69260799
4-(6-fluoro-2,3-dihydroindol-1-yl)-N-methylbutan-1-amine
CID 103497056

Frequently Asked Questions

What is the IUPAC name of 4-[6-fluoro-1-(2-fluoro-4-methylphenyl)-2,2-dihydroxy-4H-2λ4,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine?
The IUPAC name of 4-[6-fluoro-1-(2-fluoro-4-methylphenyl)-2,2-dihydroxy-4H-2λ4,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine (CID 68581728) is 4-[6-fluoro-1-(2-fluoro-4-methylphenyl)-2,2-dihydroxy-4H-2λ4,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine.
What is the SMILES notation for 4-[6-fluoro-1-(2-fluoro-4-methylphenyl)-2,2-dihydroxy-4H-2λ4,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine?
The canonical SMILES for 4-[6-fluoro-1-(2-fluoro-4-methylphenyl)-2,2-dihydroxy-4H-2λ4,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine is CNCCCCN1Cc2cc(F)ccc2N(c2ccc(C)cc2F)S1(O)O.
What is the InChIKey of 4-[6-fluoro-1-(2-fluoro-4-methylphenyl)-2,2-dihydroxy-4H-2λ4,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine?
The InChIKey is VKWJCJQBPDPECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2N3O2S/c1-14-5-7-19(17(21)11-14)24-18-8-6-16(20)12-15(18)13-23(27(24,25)26)10-4-3-9-22-2/h5-8,11-12,22,25-26H,3-4,9-10,13H2,1-2H3.
What are the key properties of 4-[6-fluoro-1-(2-fluoro-4-methylphenyl)-2,2-dihydroxy-4H-2λ4,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine?
4-[6-fluoro-1-(2-fluoro-4-methylphenyl)-2,2-dihydroxy-4H-2λ4,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine has a molecular weight of 397.49 g/mol, XLogP of 4.81, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-fluoro-1-(2-fluoro-4-methylphenyl)-2,2-dihydroxy-4H-2λ4,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine is sourced from PubChem (CID 68581728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).