N-[[7-(2-fluorophenyl)-2,2-dioxo-3,4-dihydrooxathiino[6,5-c]pyrazol-5-yl]methyl]-N-methyl-1-phenylmethanamine

C20H20FN3O3S — CID 162645795

IUPACN-[[7-(2-fluorophenyl)-2,2-dioxo-3,4-dihydrooxathiino[6,5-c]pyrazol-5-yl]methyl]-N-methyl-1-phenylmethanamine
SMILESCN(Cc1ccccc1)Cc1nn(-c2ccccc2F)c2c1CCS(=O)(=O)O2
InChIInChI=1S/C20H20FN3O3S/c1-23(13-15-7-3-2-4-8-15)14-18-16-11-12-28(25,26)27-20(16)24(22-18)19-10-6-5-9-17(19)21/h2-10H,11-14H2,1H3
InChIKeyJRBZYDRPQKZSJJ-UHFFFAOYSA-N
MW401.46 g/mol
LogP2.91
Rot. Bonds5

About N-[[7-(2-fluorophenyl)-2,2-dioxo-3,4-dihydrooxathiino[6,5-c]pyrazol-5-yl]methyl]-N-methyl-1-phenylmethanamine

N-[[7-(2-fluorophenyl)-2,2-dioxo-3,4-dihydrooxathiino[6,5-c]pyrazol-5-yl]methyl]-N-methyl-1-phenylmethanamine (PubChem CID 162645795) has the molecular formula C20H20FN3O3S and a molecular weight of 401.46 g/mol. Its IUPAC name is N-[[7-(2-fluorophenyl)-2,2-dioxo-3,4-dihydrooxathiino[6,5-c]pyrazol-5-yl]methyl]-N-methyl-1-phenylmethanamine.

Molecular Properties

Compound NameN-[[7-(2-fluorophenyl)-2,2-dioxo-3,4-dihydrooxathiino[6,5-c]pyrazol-5-yl]methyl]-N-methyl-1-phenylmethanamine
PubChem CID162645795
Molecular FormulaC20H20FN3O3S
Molecular Weight401.46 g/mol
Exact Mass401.12
IUPAC NameN-[[7-(2-fluorophenyl)-2,2-dioxo-3,4-dihydrooxathiino[6,5-c]pyrazol-5-yl]methyl]-N-methyl-1-phenylmethanamine
SMILESCN(Cc1ccccc1)Cc1nn(-c2ccccc2F)c2c1CCS(=O)(=O)O2
InChIInChI=1S/C20H20FN3O3S/c1-23(13-15-7-3-2-4-8-15)14-18-16-11-12-28(25,26)27-20(16)24(22-18)19-10-6-5-9-17(19)21/h2-10H,11-14H2,1H3
InChIKeyJRBZYDRPQKZSJJ-UHFFFAOYSA-N
XLogP2.91
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.91
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-methyl-1-phenylmethanamine?
The IUPAC name of N-[[7-(2-fluorophenyl)-2,2-dioxo-3,4-dihydrooxathiino[6,5-c]pyrazol-5-yl]methyl]-N-methyl-1-phenylmethanamine (CID 162645795) is N-[[7-(2-fluorophenyl)-2,2-dioxo-3,4-dihydrooxathiino[6,5-c]pyrazol-5-yl]methyl]-N-methyl-1-phenylmethanamine.
What is the SMILES notation for N-[[7-(2-fluorophenyl)-2,2-dioxo-3,4-dihydrooxathiino[6,5-c]pyrazol-5-yl]methyl]-N-methyl-1-phenylmethanamine?
The canonical SMILES for N-[[7-(2-fluorophenyl)-2,2-dioxo-3,4-dihydrooxathiino[6,5-c]pyrazol-5-yl]methyl]-N-methyl-1-phenylmethanamine is CN(Cc1ccccc1)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-methyl-1-phenylmethanamine?
The InChIKey is JRBZYDRPQKZSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3S/c1-23(13-15-7-3-2-4-8-15)14-18-16-11-12-28(25,26)27-20(16)24(22-18)19-10-6-5-9-17(19)21/h2-10H,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-methyl-1-phenylmethanamine?
N-[[7-(2-fluorophenyl)-2,2-dioxo-3,4-dihydrooxathiino[6,5-c]pyrazol-5-yl]methyl]-N-methyl-1-phenylmethanamine has a molecular weight of 401.46 g/mol, XLogP of 2.91, 5 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-methyl-1-phenylmethanamine is sourced from PubChem (CID 162645795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).