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

C21H17FN2O4S2 — CID 67972761

IUPACN-[2-[(3-aminophenyl)methylsulfinyl]-5-fluorophenyl]-1-benzofuran-2-sulfonamide
SMILESNc1cccc(CS(=O)c2ccc(F)cc2NS(=O)(=O)c2cc3ccccc3o2)c1
InChIInChI=1S/C21H17FN2O4S2/c22-16-8-9-20(29(25)13-14-4-3-6-17(23)10-14)18(12-16)24-30(26,27)21-11-15-5-1-2-7-19(15)28-21/h1-12,24H,13,23H2
InChIKeyUMNUCEZKGQMYPH-UHFFFAOYSA-N
MW444.51 g/mol
LogP4.26
Rot. Bonds6

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

N-[2-[(3-aminophenyl)methylsulfinyl]-5-fluorophenyl]-1-benzofuran-2-sulfonamide (PubChem CID 67972761) has the molecular formula C21H17FN2O4S2 and a molecular weight of 444.51 g/mol. Its IUPAC name is N-[2-[(3-aminophenyl)methylsulfinyl]-5-fluorophenyl]-1-benzofuran-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[(3-aminophenyl)methylsulfinyl]-5-fluorophenyl]-1-benzofuran-2-sulfonamide
PubChem CID67972761
Molecular FormulaC21H17FN2O4S2
Molecular Weight444.51 g/mol
Exact Mass444.06
IUPAC NameN-[2-[(3-aminophenyl)methylsulfinyl]-5-fluorophenyl]-1-benzofuran-2-sulfonamide
SMILESNc1cccc(CS(=O)c2ccc(F)cc2NS(=O)(=O)c2cc3ccccc3o2)c1
InChIInChI=1S/C21H17FN2O4S2/c22-16-8-9-20(29(25)13-14-4-3-6-17(23)10-14)18(12-16)24-30(26,27)21-11-15-5-1-2-7-19(15)28-21/h1-12,24H,13,23H2
InChIKeyUMNUCEZKGQMYPH-UHFFFAOYSA-N
XLogP4.26
TPSA102.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-[(3-aminophenyl)methylsulfinyl]-5-fluorophenyl]-1-benzofuran-2-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-aminophenyl)methylsulfinyl]-5-fluorophenyl]-1-benzofuran-2-sulfonamide?
The IUPAC name of N-[2-[(3-aminophenyl)methylsulfinyl]-5-fluorophenyl]-1-benzofuran-2-sulfonamide (CID 67972761) is N-[2-[(3-aminophenyl)methylsulfinyl]-5-fluorophenyl]-1-benzofuran-2-sulfonamide.
What is the SMILES notation for N-[2-[(3-aminophenyl)methylsulfinyl]-5-fluorophenyl]-1-benzofuran-2-sulfonamide?
The canonical SMILES for N-[2-[(3-aminophenyl)methylsulfinyl]-5-fluorophenyl]-1-benzofuran-2-sulfonamide is Nc1cccc(CS(=O)c2ccc(F)cc2NS(=O)(=O)c2cc3ccccc3o2)c1.
What is the InChIKey of N-[2-[(3-aminophenyl)methylsulfinyl]-5-fluorophenyl]-1-benzofuran-2-sulfonamide?
The InChIKey is UMNUCEZKGQMYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O4S2/c22-16-8-9-20(29(25)13-14-4-3-6-17(23)10-14)18(12-16)24-30(26,27)21-11-15-5-1-2-7-19(15)28-21/h1-12,24H,13,23H2.
What are the key properties of N-[2-[(3-aminophenyl)methylsulfinyl]-5-fluorophenyl]-1-benzofuran-2-sulfonamide?
N-[2-[(3-aminophenyl)methylsulfinyl]-5-fluorophenyl]-1-benzofuran-2-sulfonamide has a molecular weight of 444.51 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-aminophenyl)methylsulfinyl]-5-fluorophenyl]-1-benzofuran-2-sulfonamide is sourced from PubChem (CID 67972761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).