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

C19H25F2N3O3S — CID 68711259

IUPACN-[2-[2-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]ethoxy]ethyl]propan-2-amine
SMILESCC(C)NCCOCCN1c2ccccc2N(c2c(F)cccc2F)S1(O)O
InChIInChI=1S/C19H25F2N3O3S/c1-14(2)22-10-12-27-13-11-23-17-8-3-4-9-18(17)24(28(23,25)26)19-15(20)6-5-7-16(19)21/h3-9,14,22,25-26H,10-13H2,1-2H3
InChIKeyJFZOLOQFHRMMCM-UHFFFAOYSA-N
MW413.49 g/mol
LogP4.52
Rot. Bonds8

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

N-[2-[2-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]ethoxy]ethyl]propan-2-amine (PubChem CID 68711259) has the molecular formula C19H25F2N3O3S and a molecular weight of 413.49 g/mol. Its IUPAC name is N-[2-[2-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]ethoxy]ethyl]propan-2-amine.

Molecular Properties

Compound NameN-[2-[2-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]ethoxy]ethyl]propan-2-amine
PubChem CID68711259
Molecular FormulaC19H25F2N3O3S
Molecular Weight413.49 g/mol
Exact Mass413.16
IUPAC NameN-[2-[2-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]ethoxy]ethyl]propan-2-amine
SMILESCC(C)NCCOCCN1c2ccccc2N(c2c(F)cccc2F)S1(O)O
InChIInChI=1S/C19H25F2N3O3S/c1-14(2)22-10-12-27-13-11-23-17-8-3-4-9-18(17)24(28(23,25)26)19-15(20)6-5-7-16(19)21/h3-9,14,22,25-26H,10-13H2,1-2H3
InChIKeyJFZOLOQFHRMMCM-UHFFFAOYSA-N
XLogP4.52
TPSA68.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 N-[2-[2-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]ethoxy]ethyl]propan-2-amine?
The IUPAC name of N-[2-[2-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]ethoxy]ethyl]propan-2-amine (CID 68711259) is N-[2-[2-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]ethoxy]ethyl]propan-2-amine.
What is the SMILES notation for N-[2-[2-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]ethoxy]ethyl]propan-2-amine?
The canonical SMILES for N-[2-[2-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]ethoxy]ethyl]propan-2-amine is CC(C)NCCOCCN1c2ccccc2N(c2c(F)cccc2F)S1(O)O.
What is the InChIKey of N-[2-[2-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]ethoxy]ethyl]propan-2-amine?
The InChIKey is JFZOLOQFHRMMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2N3O3S/c1-14(2)22-10-12-27-13-11-23-17-8-3-4-9-18(17)24(28(23,25)26)19-15(20)6-5-7-16(19)21/h3-9,14,22,25-26H,10-13H2,1-2H3.
What are the key properties of N-[2-[2-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]ethoxy]ethyl]propan-2-amine?
N-[2-[2-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]ethoxy]ethyl]propan-2-amine has a molecular weight of 413.49 g/mol, XLogP of 4.52, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]ethoxy]ethyl]propan-2-amine is sourced from PubChem (CID 68711259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).