N-[2-[(3-aminophenyl)methylsulfinyl]-5-fluorophenyl]-1-(1-benzofuran-2-yl)methanesulfinamide

C22H19FN2O3S2 — CID 130412222

IUPACN-[2-[(3-aminophenyl)methylsulfinyl]-5-fluorophenyl]-1-(1-benzofuran-2-yl)methanesulfinamide
SMILESNc1cccc(CS(=O)c2ccc(F)cc2NS(=O)Cc2cc3ccccc3o2)c1
InChIInChI=1S/C22H19FN2O3S2/c23-17-8-9-22(29(26)13-15-4-3-6-18(24)10-15)20(12-17)25-30(27)14-19-11-16-5-1-2-7-21(16)28-19/h1-12,25H,13-14,24H2
InChIKeyPSFHNPJUBJDWIS-UHFFFAOYSA-N
MW442.54 g/mol
LogP4.74
Rot. Bonds7

About N-[2-[(3-aminophenyl)methylsulfinyl]-5-fluorophenyl]-1-(1-benzofuran-2-yl)methanesulfinamide

N-[2-[(3-aminophenyl)methylsulfinyl]-5-fluorophenyl]-1-(1-benzofuran-2-yl)methanesulfinamide (PubChem CID 130412222) has the molecular formula C22H19FN2O3S2 and a molecular weight of 442.54 g/mol. Its IUPAC name is N-[2-[(3-aminophenyl)methylsulfinyl]-5-fluorophenyl]-1-(1-benzofuran-2-yl)methanesulfinamide.

Molecular Properties

Compound NameN-[2-[(3-aminophenyl)methylsulfinyl]-5-fluorophenyl]-1-(1-benzofuran-2-yl)methanesulfinamide
PubChem CID130412222
Molecular FormulaC22H19FN2O3S2
Molecular Weight442.54 g/mol
Exact Mass442.08
IUPAC NameN-[2-[(3-aminophenyl)methylsulfinyl]-5-fluorophenyl]-1-(1-benzofuran-2-yl)methanesulfinamide
SMILESNc1cccc(CS(=O)c2ccc(F)cc2NS(=O)Cc2cc3ccccc3o2)c1
InChIInChI=1S/C22H19FN2O3S2/c23-17-8-9-22(29(26)13-15-4-3-6-18(24)10-15)20(12-17)25-30(27)14-19-11-16-5-1-2-7-21(16)28-19/h1-12,25H,13-14,24H2
InChIKeyPSFHNPJUBJDWIS-UHFFFAOYSA-N
XLogP4.74
TPSA85.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-aminophenyl)methylsulfinyl]-5-fluorophenyl]-1-(1-benzofuran-2-yl)methanesulfinamide?
The IUPAC name of N-[2-[(3-aminophenyl)methylsulfinyl]-5-fluorophenyl]-1-(1-benzofuran-2-yl)methanesulfinamide (CID 130412222) is N-[2-[(3-aminophenyl)methylsulfinyl]-5-fluorophenyl]-1-(1-benzofuran-2-yl)methanesulfinamide.
What is the SMILES notation for N-[2-[(3-aminophenyl)methylsulfinyl]-5-fluorophenyl]-1-(1-benzofuran-2-yl)methanesulfinamide?
The canonical SMILES for N-[2-[(3-aminophenyl)methylsulfinyl]-5-fluorophenyl]-1-(1-benzofuran-2-yl)methanesulfinamide is Nc1cccc(CS(=O)c2ccc(F)cc2NS(=O)Cc2cc3ccccc3o2)c1.
What is the InChIKey of N-[2-[(3-aminophenyl)methylsulfinyl]-5-fluorophenyl]-1-(1-benzofuran-2-yl)methanesulfinamide?
The InChIKey is PSFHNPJUBJDWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O3S2/c23-17-8-9-22(29(26)13-15-4-3-6-18(24)10-15)20(12-17)25-30(27)14-19-11-16-5-1-2-7-21(16)28-19/h1-12,25H,13-14,24H2.
What are the key properties of N-[2-[(3-aminophenyl)methylsulfinyl]-5-fluorophenyl]-1-(1-benzofuran-2-yl)methanesulfinamide?
N-[2-[(3-aminophenyl)methylsulfinyl]-5-fluorophenyl]-1-(1-benzofuran-2-yl)methanesulfinamide has a molecular weight of 442.54 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-aminophenyl)methylsulfinyl]-5-fluorophenyl]-1-(1-benzofuran-2-yl)methanesulfinamide is sourced from PubChem (CID 130412222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).