(2R)-4-[3-(3,4-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol

C17H21F2N3O3S — CID 68895656

IUPAC(2R)-4-[3-(3,4-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol
SMILESCNC[C@H](O)CCN1c2ccccc2N(c2ccc(F)c(F)c2)S1(O)O
InChIInChI=1S/C17H21F2N3O3S/c1-20-11-13(23)8-9-21-16-4-2-3-5-17(16)22(26(21,24)25)12-6-7-14(18)15(19)10-12/h2-7,10,13,20,23-25H,8-9,11H2,1H3/t13-/m1/s1
InChIKeyGLQIATUTBRVDTK-CYBMUJFWSA-N
MW385.44 g/mol
LogP3.47
Rot. Bonds6

About (2R)-4-[3-(3,4-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol

(2R)-4-[3-(3,4-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol (PubChem CID 68895656) has the molecular formula C17H21F2N3O3S and a molecular weight of 385.44 g/mol. Its IUPAC name is (2R)-4-[3-(3,4-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol.

Molecular Properties

Compound Name(2R)-4-[3-(3,4-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol
PubChem CID68895656
Molecular FormulaC17H21F2N3O3S
Molecular Weight385.44 g/mol
Exact Mass385.13
IUPAC Name(2R)-4-[3-(3,4-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol
SMILESCNC[C@H](O)CCN1c2ccccc2N(c2ccc(F)c(F)c2)S1(O)O
InChIInChI=1S/C17H21F2N3O3S/c1-20-11-13(23)8-9-21-16-4-2-3-5-17(16)22(26(21,24)25)12-6-7-14(18)15(19)10-12/h2-7,10,13,20,23-25H,8-9,11H2,1H3/t13-/m1/s1
InChIKeyGLQIATUTBRVDTK-CYBMUJFWSA-N
XLogP3.47
TPSA79.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-4-[3-(2,5-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol
CID 68897491
(2S)-4-[3-(4-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol
CID 46831086
(2R)-4-[3-(2,6-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol
CID 46834260
(2S)-4-[3-(2,6-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol
CID 46831395
4-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)-1-(propan-2-ylamino)butan-2-ol
CID 68897309
(2R)-5-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)pentan-2-ol
CID 59778715
(2S)-4-[3-(3-methoxyphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol
CID 46831083
(2R)-3-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-N,2-dimethylpropan-1-amine
CID 68711626
4-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-N-methylbut-2-yn-1-amine
CID 68712124
(2S)-1-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)-3-(methylamino)propan-2-ol
CID 69259884
3-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-N-propan-2-ylpropan-1-amine
CID 69248887
3-(4-fluoro-2,2-dihydroxy-1-phenyl-2λ4,1,3-benzothiadiazol-3-yl)-N-methylpropan-1-amine
CID 68895113

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[3-(3,4-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol?
The IUPAC name of (2R)-4-[3-(3,4-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol (CID 68895656) is (2R)-4-[3-(3,4-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol.
What is the SMILES notation for (2R)-4-[3-(3,4-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol?
The canonical SMILES for (2R)-4-[3-(3,4-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol is CNC[C@H](O)CCN1c2ccccc2N(c2ccc(F)c(F)c2)S1(O)O.
What is the InChIKey of (2R)-4-[3-(3,4-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol?
The InChIKey is GLQIATUTBRVDTK-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H21F2N3O3S/c1-20-11-13(23)8-9-21-16-4-2-3-5-17(16)22(26(21,24)25)12-6-7-14(18)15(19)10-12/h2-7,10,13,20,23-25H,8-9,11H2,1H3/t13-/m1/s1.
What are the key properties of (2R)-4-[3-(3,4-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol?
(2R)-4-[3-(3,4-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol has a molecular weight of 385.44 g/mol, XLogP of 3.47, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[3-(3,4-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol is sourced from PubChem (CID 68895656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).