(2R)-3-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-N,2-dimethylpropan-1-amine

C17H22FN3O2S — CID 68711626

IUPAC(2R)-3-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-N,2-dimethylpropan-1-amine
SMILESCNC[C@@H](C)CN1c2ccccc2N(c2ccccc2F)S1(O)O
InChIInChI=1S/C17H22FN3O2S/c1-13(11-19-2)12-20-16-9-5-6-10-17(16)21(24(20,22)23)15-8-4-3-7-14(15)18/h3-10,13,19,22-23H,11-12H2,1-2H3/t13-/m1/s1
InChIKeyNLZNYZLSYPHEGF-CYBMUJFWSA-N
MW351.45 g/mol
LogP4.22
Rot. Bonds5

About (2R)-3-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-N,2-dimethylpropan-1-amine

(2R)-3-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-N,2-dimethylpropan-1-amine (PubChem CID 68711626) has the molecular formula C17H22FN3O2S and a molecular weight of 351.45 g/mol. Its IUPAC name is (2R)-3-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-N,2-dimethylpropan-1-amine.

Molecular Properties

Compound Name(2R)-3-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-N,2-dimethylpropan-1-amine
PubChem CID68711626
Molecular FormulaC17H22FN3O2S
Molecular Weight351.45 g/mol
Exact Mass351.14
IUPAC Name(2R)-3-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-N,2-dimethylpropan-1-amine
SMILESCNC[C@@H](C)CN1c2ccccc2N(c2ccccc2F)S1(O)O
InChIInChI=1S/C17H22FN3O2S/c1-13(11-19-2)12-20-16-9-5-6-10-17(16)21(24(20,22)23)15-8-4-3-7-14(15)18/h3-10,13,19,22-23H,11-12H2,1-2H3/t13-/m1/s1
InChIKeyNLZNYZLSYPHEGF-CYBMUJFWSA-N
XLogP4.22
TPSA58.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-N,2-dimethylpropan-1-amine?
The IUPAC name of (2R)-3-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-N,2-dimethylpropan-1-amine (CID 68711626) is (2R)-3-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-N,2-dimethylpropan-1-amine.
What is the SMILES notation for (2R)-3-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-N,2-dimethylpropan-1-amine?
The canonical SMILES for (2R)-3-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-N,2-dimethylpropan-1-amine is CNC[C@@H](C)CN1c2ccccc2N(c2ccccc2F)S1(O)O.
What is the InChIKey of (2R)-3-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-N,2-dimethylpropan-1-amine?
The InChIKey is NLZNYZLSYPHEGF-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H22FN3O2S/c1-13(11-19-2)12-20-16-9-5-6-10-17(16)21(24(20,22)23)15-8-4-3-7-14(15)18/h3-10,13,19,22-23H,11-12H2,1-2H3/t13-/m1/s1.
What are the key properties of (2R)-3-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-N,2-dimethylpropan-1-amine?
(2R)-3-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-N,2-dimethylpropan-1-amine has a molecular weight of 351.45 g/mol, XLogP of 4.22, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-N,2-dimethylpropan-1-amine is sourced from PubChem (CID 68711626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).