4-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]butan-1-amine

C16H20FN3O2S — CID 68898756

IUPAC4-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]butan-1-amine
SMILESNCCCCN1c2ccccc2N(c2ccccc2F)S1(O)O
InChIInChI=1S/C16H20FN3O2S/c17-13-7-1-2-8-14(13)20-16-10-4-3-9-15(16)19(23(20,21)22)12-6-5-11-18/h1-4,7-10,21-22H,5-6,11-12,18H2
InChIKeyNQOXMSGKCSBZSE-UHFFFAOYSA-N
MW337.42 g/mol
LogP4.10
Rot. Bonds5

About 4-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]butan-1-amine

4-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]butan-1-amine (PubChem CID 68898756) has the molecular formula C16H20FN3O2S and a molecular weight of 337.42 g/mol. Its IUPAC name is 4-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]butan-1-amine.

Molecular Properties

Compound Name4-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]butan-1-amine
PubChem CID68898756
Molecular FormulaC16H20FN3O2S
Molecular Weight337.42 g/mol
Exact Mass337.13
IUPAC Name4-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]butan-1-amine
SMILESNCCCCN1c2ccccc2N(c2ccccc2F)S1(O)O
InChIInChI=1S/C16H20FN3O2S/c17-13-7-1-2-8-14(13)20-16-10-4-3-9-15(16)19(23(20,21)22)12-6-5-11-18/h1-4,7-10,21-22H,5-6,11-12,18H2
InChIKeyNQOXMSGKCSBZSE-UHFFFAOYSA-N
XLogP4.10
TPSA72.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.10
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 4-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]butan-1-amine?
The IUPAC name of 4-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]butan-1-amine (CID 68898756) is 4-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]butan-1-amine.
What is the SMILES notation for 4-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]butan-1-amine?
The canonical SMILES for 4-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]butan-1-amine is NCCCCN1c2ccccc2N(c2ccccc2F)S1(O)O.
What is the InChIKey of 4-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]butan-1-amine?
The InChIKey is NQOXMSGKCSBZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O2S/c17-13-7-1-2-8-14(13)20-16-10-4-3-9-15(16)19(23(20,21)22)12-6-5-11-18/h1-4,7-10,21-22H,5-6,11-12,18H2.
What are the key properties of 4-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]butan-1-amine?
4-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]butan-1-amine has a molecular weight of 337.42 g/mol, XLogP of 4.10, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]butan-1-amine is sourced from PubChem (CID 68898756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).