N-[3-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]propyl]cyclobutanamine

C19H23F2N3O2S — CID 68894792

IUPACN-[3-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]propyl]cyclobutanamine
SMILESOS1(O)N(CCCNC2CCC2)c2ccccc2N1c1c(F)cccc1F
InChIInChI=1S/C19H23F2N3O2S/c20-15-8-4-9-16(21)19(15)24-18-11-2-1-10-17(18)23(27(24,25)26)13-5-12-22-14-6-3-7-14/h1-2,4,8-11,14,22,25-26H,3,5-7,12-13H2
InChIKeyICMOYSNFWIOZBQ-UHFFFAOYSA-N
MW395.48 g/mol
LogP5.04
Rot. Bonds6

About N-[3-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]propyl]cyclobutanamine

N-[3-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]propyl]cyclobutanamine (PubChem CID 68894792) has the molecular formula C19H23F2N3O2S and a molecular weight of 395.48 g/mol. Its IUPAC name is N-[3-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]propyl]cyclobutanamine.

Molecular Properties

Compound NameN-[3-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]propyl]cyclobutanamine
PubChem CID68894792
Molecular FormulaC19H23F2N3O2S
Molecular Weight395.48 g/mol
Exact Mass395.15
IUPAC NameN-[3-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]propyl]cyclobutanamine
SMILESOS1(O)N(CCCNC2CCC2)c2ccccc2N1c1c(F)cccc1F
InChIInChI=1S/C19H23F2N3O2S/c20-15-8-4-9-16(21)19(15)24-18-11-2-1-10-17(18)23(27(24,25)26)13-5-12-22-14-6-3-7-14/h1-2,4,8-11,14,22,25-26H,3,5-7,12-13H2
InChIKeyICMOYSNFWIOZBQ-UHFFFAOYSA-N
XLogP5.04
TPSA58.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.48
LogP ≤ 55.04
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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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]propyl]cyclobutanamine?
The IUPAC name of N-[3-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]propyl]cyclobutanamine (CID 68894792) is N-[3-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]propyl]cyclobutanamine.
What is the SMILES notation for N-[3-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]propyl]cyclobutanamine?
The canonical SMILES for N-[3-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]propyl]cyclobutanamine is OS1(O)N(CCCNC2CCC2)c2ccccc2N1c1c(F)cccc1F.
What is the InChIKey of N-[3-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]propyl]cyclobutanamine?
The InChIKey is ICMOYSNFWIOZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N3O2S/c20-15-8-4-9-16(21)19(15)24-18-11-2-1-10-17(18)23(27(24,25)26)13-5-12-22-14-6-3-7-14/h1-2,4,8-11,14,22,25-26H,3,5-7,12-13H2.
What are the key properties of N-[3-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]propyl]cyclobutanamine?
N-[3-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]propyl]cyclobutanamine has a molecular weight of 395.48 g/mol, XLogP of 5.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(2,6-difluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]propyl]cyclobutanamine is sourced from PubChem (CID 68894792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).