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

C21H21F2N3O3S — CID 162646243

IUPACN-[[7-(2-fluorophenyl)-2,2-dioxo-3,4-dihydrooxathiino[6,5-c]pyrazol-5-yl]methyl]-N-[(4-fluorophenyl)methyl]ethanamine
SMILESCCN(Cc1ccc(F)cc1)Cc1nn(-c2ccccc2F)c2c1CCS(=O)(=O)O2
InChIInChI=1S/C21H21F2N3O3S/c1-2-25(13-15-7-9-16(22)10-8-15)14-19-17-11-12-30(27,28)29-21(17)26(24-19)20-6-4-3-5-18(20)23/h3-10H,2,11-14H2,1H3
InChIKeyQUOBNSOOJGVMTA-UHFFFAOYSA-N
MW433.48 g/mol
LogP3.44
Rot. Bonds6

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

N-[[7-(2-fluorophenyl)-2,2-dioxo-3,4-dihydrooxathiino[6,5-c]pyrazol-5-yl]methyl]-N-[(4-fluorophenyl)methyl]ethanamine (PubChem CID 162646243) has the molecular formula C21H21F2N3O3S and a molecular weight of 433.48 g/mol. Its IUPAC name is N-[[7-(2-fluorophenyl)-2,2-dioxo-3,4-dihydrooxathiino[6,5-c]pyrazol-5-yl]methyl]-N-[(4-fluorophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[[7-(2-fluorophenyl)-2,2-dioxo-3,4-dihydrooxathiino[6,5-c]pyrazol-5-yl]methyl]-N-[(4-fluorophenyl)methyl]ethanamine
PubChem CID162646243
Molecular FormulaC21H21F2N3O3S
Molecular Weight433.48 g/mol
Exact Mass433.13
IUPAC NameN-[[7-(2-fluorophenyl)-2,2-dioxo-3,4-dihydrooxathiino[6,5-c]pyrazol-5-yl]methyl]-N-[(4-fluorophenyl)methyl]ethanamine
SMILESCCN(Cc1ccc(F)cc1)Cc1nn(-c2ccccc2F)c2c1CCS(=O)(=O)O2
InChIInChI=1S/C21H21F2N3O3S/c1-2-25(13-15-7-9-16(22)10-8-15)14-19-17-11-12-30(27,28)29-21(17)26(24-19)20-6-4-3-5-18(20)23/h3-10H,2,11-14H2,1H3
InChIKeyQUOBNSOOJGVMTA-UHFFFAOYSA-N
XLogP3.44
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 53.44
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-[[7-(2-fluorophenyl)-2,2-dioxo-3,4-dihydrooxathiino[6,5-c]pyrazol-5-yl]methyl]-N-[(4-fluorophenyl)methyl]ethanamine?
The IUPAC name of N-[[7-(2-fluorophenyl)-2,2-dioxo-3,4-dihydrooxathiino[6,5-c]pyrazol-5-yl]methyl]-N-[(4-fluorophenyl)methyl]ethanamine (CID 162646243) is N-[[7-(2-fluorophenyl)-2,2-dioxo-3,4-dihydrooxathiino[6,5-c]pyrazol-5-yl]methyl]-N-[(4-fluorophenyl)methyl]ethanamine.
What is the SMILES notation for N-[[7-(2-fluorophenyl)-2,2-dioxo-3,4-dihydrooxathiino[6,5-c]pyrazol-5-yl]methyl]-N-[(4-fluorophenyl)methyl]ethanamine?
The canonical SMILES for N-[[7-(2-fluorophenyl)-2,2-dioxo-3,4-dihydrooxathiino[6,5-c]pyrazol-5-yl]methyl]-N-[(4-fluorophenyl)methyl]ethanamine is CCN(Cc1ccc(F)cc1)Cc1nn(-c2ccccc2F)c2c1CCS(=O)(=O)O2.
What is the InChIKey of N-[[7-(2-fluorophenyl)-2,2-dioxo-3,4-dihydrooxathiino[6,5-c]pyrazol-5-yl]methyl]-N-[(4-fluorophenyl)methyl]ethanamine?
The InChIKey is QUOBNSOOJGVMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O3S/c1-2-25(13-15-7-9-16(22)10-8-15)14-19-17-11-12-30(27,28)29-21(17)26(24-19)20-6-4-3-5-18(20)23/h3-10H,2,11-14H2,1H3.
What are the key properties of N-[[7-(2-fluorophenyl)-2,2-dioxo-3,4-dihydrooxathiino[6,5-c]pyrazol-5-yl]methyl]-N-[(4-fluorophenyl)methyl]ethanamine?
N-[[7-(2-fluorophenyl)-2,2-dioxo-3,4-dihydrooxathiino[6,5-c]pyrazol-5-yl]methyl]-N-[(4-fluorophenyl)methyl]ethanamine has a molecular weight of 433.48 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-(2-fluorophenyl)-2,2-dioxo-3,4-dihydrooxathiino[6,5-c]pyrazol-5-yl]methyl]-N-[(4-fluorophenyl)methyl]ethanamine is sourced from PubChem (CID 162646243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).