N-benzyl-N-[[7-(2-fluorophenyl)-2,2-dioxo-3,4-dihydrooxathiino[6,5-c]pyrazol-5-yl]methyl]ethanamine

C21H22FN3O3S — CID 162643002

IUPACN-benzyl-N-[[7-(2-fluorophenyl)-2,2-dioxo-3,4-dihydrooxathiino[6,5-c]pyrazol-5-yl]methyl]ethanamine
SMILESCCN(Cc1ccccc1)Cc1nn(-c2ccccc2F)c2c1CCS(=O)(=O)O2
InChIInChI=1S/C21H22FN3O3S/c1-2-24(14-16-8-4-3-5-9-16)15-19-17-12-13-29(26,27)28-21(17)25(23-19)20-11-7-6-10-18(20)22/h3-11H,2,12-15H2,1H3
InChIKeyQMXNIIFLVVVJKU-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.30
Rot. Bonds6

About N-benzyl-N-[[7-(2-fluorophenyl)-2,2-dioxo-3,4-dihydrooxathiino[6,5-c]pyrazol-5-yl]methyl]ethanamine

N-benzyl-N-[[7-(2-fluorophenyl)-2,2-dioxo-3,4-dihydrooxathiino[6,5-c]pyrazol-5-yl]methyl]ethanamine (PubChem CID 162643002) has the molecular formula C21H22FN3O3S and a molecular weight of 415.49 g/mol. Its IUPAC name is N-benzyl-N-[[7-(2-fluorophenyl)-2,2-dioxo-3,4-dihydrooxathiino[6,5-c]pyrazol-5-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-benzyl-N-[[7-(2-fluorophenyl)-2,2-dioxo-3,4-dihydrooxathiino[6,5-c]pyrazol-5-yl]methyl]ethanamine
PubChem CID162643002
Molecular FormulaC21H22FN3O3S
Molecular Weight415.49 g/mol
Exact Mass415.14
IUPAC NameN-benzyl-N-[[7-(2-fluorophenyl)-2,2-dioxo-3,4-dihydrooxathiino[6,5-c]pyrazol-5-yl]methyl]ethanamine
SMILESCCN(Cc1ccccc1)Cc1nn(-c2ccccc2F)c2c1CCS(=O)(=O)O2
InChIInChI=1S/C21H22FN3O3S/c1-2-24(14-16-8-4-3-5-9-16)15-19-17-12-13-29(26,27)28-21(17)25(23-19)20-11-7-6-10-18(20)22/h3-11H,2,12-15H2,1H3
InChIKeyQMXNIIFLVVVJKU-UHFFFAOYSA-N
XLogP3.30
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[[7-(2-fluorophenyl)-2,2-dioxo-3,4-dihydrooxathiino[6,5-c]pyrazol-5-yl]methyl]ethanamine?
The IUPAC name of N-benzyl-N-[[7-(2-fluorophenyl)-2,2-dioxo-3,4-dihydrooxathiino[6,5-c]pyrazol-5-yl]methyl]ethanamine (CID 162643002) is N-benzyl-N-[[7-(2-fluorophenyl)-2,2-dioxo-3,4-dihydrooxathiino[6,5-c]pyrazol-5-yl]methyl]ethanamine.
What is the SMILES notation for N-benzyl-N-[[7-(2-fluorophenyl)-2,2-dioxo-3,4-dihydrooxathiino[6,5-c]pyrazol-5-yl]methyl]ethanamine?
The canonical SMILES for N-benzyl-N-[[7-(2-fluorophenyl)-2,2-dioxo-3,4-dihydrooxathiino[6,5-c]pyrazol-5-yl]methyl]ethanamine is CCN(Cc1ccccc1)Cc1nn(-c2ccccc2F)c2c1CCS(=O)(=O)O2.
What is the InChIKey of N-benzyl-N-[[7-(2-fluorophenyl)-2,2-dioxo-3,4-dihydrooxathiino[6,5-c]pyrazol-5-yl]methyl]ethanamine?
The InChIKey is QMXNIIFLVVVJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3S/c1-2-24(14-16-8-4-3-5-9-16)15-19-17-12-13-29(26,27)28-21(17)25(23-19)20-11-7-6-10-18(20)22/h3-11H,2,12-15H2,1H3.
What are the key properties of N-benzyl-N-[[7-(2-fluorophenyl)-2,2-dioxo-3,4-dihydrooxathiino[6,5-c]pyrazol-5-yl]methyl]ethanamine?
N-benzyl-N-[[7-(2-fluorophenyl)-2,2-dioxo-3,4-dihydrooxathiino[6,5-c]pyrazol-5-yl]methyl]ethanamine has a molecular weight of 415.49 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[[7-(2-fluorophenyl)-2,2-dioxo-3,4-dihydrooxathiino[6,5-c]pyrazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 162643002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).