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

C18H24FN3O2S — CID 68582714

IUPAC4-(6-fluoro-2,2-dihydroxy-1-phenyl-4H-2λ4,1,3-benzothiadiazin-3-yl)-N-methylbutan-1-amine
SMILESCNCCCCN1Cc2cc(F)ccc2N(c2ccccc2)S1(O)O
InChIInChI=1S/C18H24FN3O2S/c1-20-11-5-6-12-21-14-15-13-16(19)9-10-18(15)22(25(21,23)24)17-7-3-2-4-8-17/h2-4,7-10,13,20,23-24H,5-6,11-12,14H2,1H3
InChIKeyWMRIYNPDHVTORX-UHFFFAOYSA-N
MW365.47 g/mol
LogP4.36
Rot. Bonds6

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

4-(6-fluoro-2,2-dihydroxy-1-phenyl-4H-2λ4,1,3-benzothiadiazin-3-yl)-N-methylbutan-1-amine (PubChem CID 68582714) has the molecular formula C18H24FN3O2S and a molecular weight of 365.47 g/mol. Its IUPAC name is 4-(6-fluoro-2,2-dihydroxy-1-phenyl-4H-2λ4,1,3-benzothiadiazin-3-yl)-N-methylbutan-1-amine.

Molecular Properties

Compound Name4-(6-fluoro-2,2-dihydroxy-1-phenyl-4H-2λ4,1,3-benzothiadiazin-3-yl)-N-methylbutan-1-amine
PubChem CID68582714
Molecular FormulaC18H24FN3O2S
Molecular Weight365.47 g/mol
Exact Mass365.16
IUPAC Name4-(6-fluoro-2,2-dihydroxy-1-phenyl-4H-2λ4,1,3-benzothiadiazin-3-yl)-N-methylbutan-1-amine
SMILESCNCCCCN1Cc2cc(F)ccc2N(c2ccccc2)S1(O)O
InChIInChI=1S/C18H24FN3O2S/c1-20-11-5-6-12-21-14-15-13-16(19)9-10-18(15)22(25(21,23)24)17-7-3-2-4-8-17/h2-4,7-10,13,20,23-24H,5-6,11-12,14H2,1H3
InChIKeyWMRIYNPDHVTORX-UHFFFAOYSA-N
XLogP4.36
TPSA58.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 54.36
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-1-(2-fluoro-4-methylphenyl)-2,2-dihydroxy-4H-2λ4,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine
CID 68581728
4-[1-(2-fluorophenyl)-2,2-dihydroxy-4H-2λ4,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine
CID 68584140
3-[2,2-dihydroxy-1-(4-methylphenyl)-4H-2λ4,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine;hydrochloride
CID 68583718
3-(4-fluoro-2,2-dihydroxy-1-phenyl-2λ4,1,3-benzothiadiazol-3-yl)-N-methylpropan-1-amine
CID 68895113
3-[(3S)-6-fluoro-2,2-dihydroxy-1-(2-methylphenyl)-3,4-dihydro-2λ4,1-benzothiazin-3-yl]-N-methylpropan-1-amine
CID 69260799
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-[(3S)-6-fluoro-2,2-dihydroxy-1-(2-methoxyphenyl)-3,4-dihydro-2λ4,1-benzothiazin-3-yl]-N-methylpropan-1-amine
CID 69259618
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-(2,2-dihydroxy-4-methyl-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)-N-methylpropan-1-amine
CID 68894600
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-[1-(2,4-difluorophenyl)-4-fluoro-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-3-yl]-N-methylpropan-1-amine;hydrochloride
CID 69251215
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-2,2-dihydroxy-1-phenyl-4H-2λ4,1,3-benzothiadiazin-3-yl)-N-methylbutan-1-amine?
The IUPAC name of 4-(6-fluoro-2,2-dihydroxy-1-phenyl-4H-2λ4,1,3-benzothiadiazin-3-yl)-N-methylbutan-1-amine (CID 68582714) is 4-(6-fluoro-2,2-dihydroxy-1-phenyl-4H-2λ4,1,3-benzothiadiazin-3-yl)-N-methylbutan-1-amine.
What is the SMILES notation for 4-(6-fluoro-2,2-dihydroxy-1-phenyl-4H-2λ4,1,3-benzothiadiazin-3-yl)-N-methylbutan-1-amine?
The canonical SMILES for 4-(6-fluoro-2,2-dihydroxy-1-phenyl-4H-2λ4,1,3-benzothiadiazin-3-yl)-N-methylbutan-1-amine is CNCCCCN1Cc2cc(F)ccc2N(c2ccccc2)S1(O)O.
What is the InChIKey of 4-(6-fluoro-2,2-dihydroxy-1-phenyl-4H-2λ4,1,3-benzothiadiazin-3-yl)-N-methylbutan-1-amine?
The InChIKey is WMRIYNPDHVTORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O2S/c1-20-11-5-6-12-21-14-15-13-16(19)9-10-18(15)22(25(21,23)24)17-7-3-2-4-8-17/h2-4,7-10,13,20,23-24H,5-6,11-12,14H2,1H3.
What are the key properties of 4-(6-fluoro-2,2-dihydroxy-1-phenyl-4H-2λ4,1,3-benzothiadiazin-3-yl)-N-methylbutan-1-amine?
4-(6-fluoro-2,2-dihydroxy-1-phenyl-4H-2λ4,1,3-benzothiadiazin-3-yl)-N-methylbutan-1-amine has a molecular weight of 365.47 g/mol, XLogP of 4.36, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-fluoro-2,2-dihydroxy-1-phenyl-4H-2λ4,1,3-benzothiadiazin-3-yl)-N-methylbutan-1-amine is sourced from PubChem (CID 68582714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).