4-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-N-methylbut-2-yn-1-amine

C17H18FN3O2S — CID 68712124

IUPAC4-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-N-methylbut-2-yn-1-amine
SMILESCNCC#CCN1c2ccccc2N(c2ccccc2F)S1(O)O
InChIInChI=1S/C17H18FN3O2S/c1-19-12-6-7-13-20-16-10-4-5-11-17(16)21(24(20,22)23)15-9-3-2-8-14(15)18/h2-5,8-11,19,22-23H,12-13H2,1H3
InChIKeyIDRXOTBBUZKKAE-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.59
Rot. Bonds3

About 4-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-N-methylbut-2-yn-1-amine

4-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-N-methylbut-2-yn-1-amine (PubChem CID 68712124) has the molecular formula C17H18FN3O2S and a molecular weight of 347.42 g/mol. Its IUPAC name is 4-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-N-methylbut-2-yn-1-amine.

Molecular Properties

Compound Name4-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-N-methylbut-2-yn-1-amine
PubChem CID68712124
Molecular FormulaC17H18FN3O2S
Molecular Weight347.42 g/mol
Exact Mass347.11
IUPAC Name4-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-N-methylbut-2-yn-1-amine
SMILESCNCC#CCN1c2ccccc2N(c2ccccc2F)S1(O)O
InChIInChI=1S/C17H18FN3O2S/c1-19-12-6-7-13-20-16-10-4-5-11-17(16)21(24(20,22)23)15-9-3-2-8-14(15)18/h2-5,8-11,19,22-23H,12-13H2,1H3
InChIKeyIDRXOTBBUZKKAE-UHFFFAOYSA-N
XLogP3.59
TPSA58.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-N-methylbut-2-yn-1-amine?
The IUPAC name of 4-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-N-methylbut-2-yn-1-amine (CID 68712124) is 4-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-N-methylbut-2-yn-1-amine.
What is the SMILES notation for 4-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-N-methylbut-2-yn-1-amine?
The canonical SMILES for 4-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-N-methylbut-2-yn-1-amine is CNCC#CCN1c2ccccc2N(c2ccccc2F)S1(O)O.
What is the InChIKey of 4-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-N-methylbut-2-yn-1-amine?
The InChIKey is IDRXOTBBUZKKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O2S/c1-19-12-6-7-13-20-16-10-4-5-11-17(16)21(24(20,22)23)15-9-3-2-8-14(15)18/h2-5,8-11,19,22-23H,12-13H2,1H3.
What are the key properties of 4-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-N-methylbut-2-yn-1-amine?
4-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-N-methylbut-2-yn-1-amine has a molecular weight of 347.42 g/mol, XLogP of 3.59, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-N-methylbut-2-yn-1-amine is sourced from PubChem (CID 68712124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).