3-(4-fluoro-2,2-dihydroxy-1-phenyl-2λ4,1,3-benzothiadiazol-3-yl)-N-methylpropan-1-amine

C16H20FN3O2S — CID 68895113

IUPAC3-(4-fluoro-2,2-dihydroxy-1-phenyl-2λ4,1,3-benzothiadiazol-3-yl)-N-methylpropan-1-amine
SMILESCNCCCN1c2c(F)cccc2N(c2ccccc2)S1(O)O
InChIInChI=1S/C16H20FN3O2S/c1-18-11-6-12-19-16-14(17)9-5-10-15(16)20(23(19,21)22)13-7-3-2-4-8-13/h2-5,7-10,18,21-22H,6,11-12H2,1H3
InChIKeyVNGXLFTWQSZRKF-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.97
Rot. Bonds5

About 3-(4-fluoro-2,2-dihydroxy-1-phenyl-2λ4,1,3-benzothiadiazol-3-yl)-N-methylpropan-1-amine

3-(4-fluoro-2,2-dihydroxy-1-phenyl-2λ4,1,3-benzothiadiazol-3-yl)-N-methylpropan-1-amine (PubChem CID 68895113) has the molecular formula C16H20FN3O2S and a molecular weight of 337.42 g/mol. Its IUPAC name is 3-(4-fluoro-2,2-dihydroxy-1-phenyl-2λ4,1,3-benzothiadiazol-3-yl)-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-(4-fluoro-2,2-dihydroxy-1-phenyl-2λ4,1,3-benzothiadiazol-3-yl)-N-methylpropan-1-amine
PubChem CID68895113
Molecular FormulaC16H20FN3O2S
Molecular Weight337.42 g/mol
Exact Mass337.13
IUPAC Name3-(4-fluoro-2,2-dihydroxy-1-phenyl-2λ4,1,3-benzothiadiazol-3-yl)-N-methylpropan-1-amine
SMILESCNCCCN1c2c(F)cccc2N(c2ccccc2)S1(O)O
InChIInChI=1S/C16H20FN3O2S/c1-18-11-6-12-19-16-14(17)9-5-10-15(16)20(23(19,21)22)13-7-3-2-4-8-13/h2-5,7-10,18,21-22H,6,11-12H2,1H3
InChIKeyVNGXLFTWQSZRKF-UHFFFAOYSA-N
XLogP3.97
TPSA58.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.97
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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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2,2-dihydroxy-1-phenyl-2λ4,1,3-benzothiadiazol-3-yl)-N-methylpropan-1-amine?
The IUPAC name of 3-(4-fluoro-2,2-dihydroxy-1-phenyl-2λ4,1,3-benzothiadiazol-3-yl)-N-methylpropan-1-amine (CID 68895113) is 3-(4-fluoro-2,2-dihydroxy-1-phenyl-2λ4,1,3-benzothiadiazol-3-yl)-N-methylpropan-1-amine.
What is the SMILES notation for 3-(4-fluoro-2,2-dihydroxy-1-phenyl-2λ4,1,3-benzothiadiazol-3-yl)-N-methylpropan-1-amine?
The canonical SMILES for 3-(4-fluoro-2,2-dihydroxy-1-phenyl-2λ4,1,3-benzothiadiazol-3-yl)-N-methylpropan-1-amine is CNCCCN1c2c(F)cccc2N(c2ccccc2)S1(O)O.
What is the InChIKey of 3-(4-fluoro-2,2-dihydroxy-1-phenyl-2λ4,1,3-benzothiadiazol-3-yl)-N-methylpropan-1-amine?
The InChIKey is VNGXLFTWQSZRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O2S/c1-18-11-6-12-19-16-14(17)9-5-10-15(16)20(23(19,21)22)13-7-3-2-4-8-13/h2-5,7-10,18,21-22H,6,11-12H2,1H3.
What are the key properties of 3-(4-fluoro-2,2-dihydroxy-1-phenyl-2λ4,1,3-benzothiadiazol-3-yl)-N-methylpropan-1-amine?
3-(4-fluoro-2,2-dihydroxy-1-phenyl-2λ4,1,3-benzothiadiazol-3-yl)-N-methylpropan-1-amine has a molecular weight of 337.42 g/mol, XLogP of 3.97, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-2,2-dihydroxy-1-phenyl-2λ4,1,3-benzothiadiazol-3-yl)-N-methylpropan-1-amine is sourced from PubChem (CID 68895113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).