3-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-N-propan-2-ylpropan-1-amine

C18H23F2N3O2S — CID 69248887

IUPAC3-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-N-propan-2-ylpropan-1-amine
SMILESCC(C)NCCCN1c2ccccc2N(c2c(F)cccc2F)S1(O)O
InChIInChI=1S/C18H23F2N3O2S/c1-13(2)21-11-6-12-22-16-9-3-4-10-17(16)23(26(22,24)25)18-14(19)7-5-8-15(18)20/h3-5,7-10,13,21,24-25H,6,11-12H2,1-2H3
InChIKeyYNSVLPGBYTZNPR-UHFFFAOYSA-N
MW383.46 g/mol
LogP4.89
Rot. Bonds6

About 3-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-N-propan-2-ylpropan-1-amine

3-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-N-propan-2-ylpropan-1-amine (PubChem CID 69248887) has the molecular formula C18H23F2N3O2S and a molecular weight of 383.46 g/mol. Its IUPAC name is 3-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-N-propan-2-ylpropan-1-amine
PubChem CID69248887
Molecular FormulaC18H23F2N3O2S
Molecular Weight383.46 g/mol
Exact Mass383.15
IUPAC Name3-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-N-propan-2-ylpropan-1-amine
SMILESCC(C)NCCCN1c2ccccc2N(c2c(F)cccc2F)S1(O)O
InChIInChI=1S/C18H23F2N3O2S/c1-13(2)21-11-6-12-22-16-9-3-4-10-17(16)23(26(22,24)25)18-14(19)7-5-8-15(18)20/h3-5,7-10,13,21,24-25H,6,11-12H2,1-2H3
InChIKeyYNSVLPGBYTZNPR-UHFFFAOYSA-N
XLogP4.89
TPSA58.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 54.89
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

N-[2-[2-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]ethoxy]ethyl]propan-2-amine
CID 68711259
3-(4-fluoro-2,2-dihydroxy-1-phenyl-2λ4,1,3-benzothiadiazol-3-yl)-N-methylpropan-1-amine
CID 68895113
N-[2-[2-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]ethoxy]ethyl]cyclopentanamine
CID 68711067
4-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]butan-1-amine
CID 68898756
3-[4-fluoro-1-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl]-N-methylpropan-1-amine;hydrochloride
CID 69251786
3-[1-(2,4-difluorophenyl)-4-fluoro-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-3-yl]-N-methylpropan-1-amine;hydrochloride
CID 69251215
N-[3-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]propyl]piperidin-4-amine;dihydrochloride
CID 69251992
4-(2,2-dihydroxy-3-phenyl-2λ4,1,3-benzothiadiazol-1-yl)-1-(propan-2-ylamino)butan-2-ol
CID 68897309
3-[3-(2,6-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propan-1-amine
CID 59757026
(2R)-3-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-N,2-dimethylpropan-1-amine
CID 68711626
3-[2-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]ethyl-methylamino]propylcarbamic acid
CID 68708215
(2R)-4-[3-(2,6-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol
CID 46834260

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-N-propan-2-ylpropan-1-amine (CID 69248887) is 3-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-N-propan-2-ylpropan-1-amine is CC(C)NCCCN1c2ccccc2N(c2c(F)cccc2F)S1(O)O.
What is the InChIKey of 3-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-N-propan-2-ylpropan-1-amine?
The InChIKey is YNSVLPGBYTZNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N3O2S/c1-13(2)21-11-6-12-22-16-9-3-4-10-17(16)23(26(22,24)25)18-14(19)7-5-8-15(18)20/h3-5,7-10,13,21,24-25H,6,11-12H2,1-2H3.
What are the key properties of 3-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-N-propan-2-ylpropan-1-amine?
3-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-N-propan-2-ylpropan-1-amine has a molecular weight of 383.46 g/mol, XLogP of 4.89, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 69248887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).