4-[1-(2-fluorophenyl)-2,2-dihydroxy-4H-2λ4,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine

C18H24FN3O2S — CID 68584140

IUPAC4-[1-(2-fluorophenyl)-2,2-dihydroxy-4H-2λ4,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine
SMILESCNCCCCN1Cc2ccccc2N(c2ccccc2F)S1(O)O
InChIInChI=1S/C18H24FN3O2S/c1-20-12-6-7-13-21-14-15-8-2-4-10-17(15)22(25(21,23)24)18-11-5-3-9-16(18)19/h2-5,8-11,20,23-24H,6-7,12-14H2,1H3
InChIKeyNSRHPUWBTCQVRD-UHFFFAOYSA-N
MW365.47 g/mol
LogP4.36
Rot. Bonds6

About 4-[1-(2-fluorophenyl)-2,2-dihydroxy-4H-2λ4,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine

4-[1-(2-fluorophenyl)-2,2-dihydroxy-4H-2λ4,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine (PubChem CID 68584140) has the molecular formula C18H24FN3O2S and a molecular weight of 365.47 g/mol. Its IUPAC name is 4-[1-(2-fluorophenyl)-2,2-dihydroxy-4H-2λ4,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine.

Molecular Properties

Compound Name4-[1-(2-fluorophenyl)-2,2-dihydroxy-4H-2λ4,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine
PubChem CID68584140
Molecular FormulaC18H24FN3O2S
Molecular Weight365.47 g/mol
Exact Mass365.16
IUPAC Name4-[1-(2-fluorophenyl)-2,2-dihydroxy-4H-2λ4,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine
SMILESCNCCCCN1Cc2ccccc2N(c2ccccc2F)S1(O)O
InChIInChI=1S/C18H24FN3O2S/c1-20-12-6-7-13-21-14-15-8-2-4-10-17(15)22(25(21,23)24)18-11-5-3-9-16(18)19/h2-5,8-11,20,23-24H,6-7,12-14H2,1H3
InChIKeyNSRHPUWBTCQVRD-UHFFFAOYSA-N
XLogP4.36
TPSA58.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 54.36
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-[1-(2-fluorophenyl)-2,2-dihydroxy-4H-2λ4,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine?
The IUPAC name of 4-[1-(2-fluorophenyl)-2,2-dihydroxy-4H-2λ4,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine (CID 68584140) is 4-[1-(2-fluorophenyl)-2,2-dihydroxy-4H-2λ4,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine.
What is the SMILES notation for 4-[1-(2-fluorophenyl)-2,2-dihydroxy-4H-2λ4,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine?
The canonical SMILES for 4-[1-(2-fluorophenyl)-2,2-dihydroxy-4H-2λ4,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine is CNCCCCN1Cc2ccccc2N(c2ccccc2F)S1(O)O.
What is the InChIKey of 4-[1-(2-fluorophenyl)-2,2-dihydroxy-4H-2λ4,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine?
The InChIKey is NSRHPUWBTCQVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O2S/c1-20-12-6-7-13-21-14-15-8-2-4-10-17(15)22(25(21,23)24)18-11-5-3-9-16(18)19/h2-5,8-11,20,23-24H,6-7,12-14H2,1H3.
What are the key properties of 4-[1-(2-fluorophenyl)-2,2-dihydroxy-4H-2λ4,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine?
4-[1-(2-fluorophenyl)-2,2-dihydroxy-4H-2λ4,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine has a molecular weight of 365.47 g/mol, XLogP of 4.36, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-fluorophenyl)-2,2-dihydroxy-4H-2λ4,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine is sourced from PubChem (CID 68584140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).