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

C21H17FN2O5S2 — CID 67972537

IUPACN-[2-[(3-aminophenyl)methylsulfonyl]-5-fluorophenyl]-1-benzofuran-2-sulfonamide
SMILESNc1cccc(CS(=O)(=O)c2ccc(F)cc2NS(=O)(=O)c2cc3ccccc3o2)c1
InChIInChI=1S/C21H17FN2O5S2/c22-16-8-9-20(30(25,26)13-14-4-3-6-17(23)10-14)18(12-16)24-31(27,28)21-11-15-5-1-2-7-19(15)29-21/h1-12,24H,13,23H2
InChIKeyKCIYYXHPRDQTKT-UHFFFAOYSA-N
MW460.51 g/mol
LogP3.93
Rot. Bonds6

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

N-[2-[(3-aminophenyl)methylsulfonyl]-5-fluorophenyl]-1-benzofuran-2-sulfonamide (PubChem CID 67972537) has the molecular formula C21H17FN2O5S2 and a molecular weight of 460.51 g/mol. Its IUPAC name is N-[2-[(3-aminophenyl)methylsulfonyl]-5-fluorophenyl]-1-benzofuran-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[(3-aminophenyl)methylsulfonyl]-5-fluorophenyl]-1-benzofuran-2-sulfonamide
PubChem CID67972537
Molecular FormulaC21H17FN2O5S2
Molecular Weight460.51 g/mol
Exact Mass460.06
IUPAC NameN-[2-[(3-aminophenyl)methylsulfonyl]-5-fluorophenyl]-1-benzofuran-2-sulfonamide
SMILESNc1cccc(CS(=O)(=O)c2ccc(F)cc2NS(=O)(=O)c2cc3ccccc3o2)c1
InChIInChI=1S/C21H17FN2O5S2/c22-16-8-9-20(30(25,26)13-14-4-3-6-17(23)10-14)18(12-16)24-31(27,28)21-11-15-5-1-2-7-19(15)29-21/h1-12,24H,13,23H2
InChIKeyKCIYYXHPRDQTKT-UHFFFAOYSA-N
XLogP3.93
TPSA119.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)methylsulfonyl]-5-fluorophenyl]-1-benzofuran-2-sulfonamide?
The IUPAC name of N-[2-[(3-aminophenyl)methylsulfonyl]-5-fluorophenyl]-1-benzofuran-2-sulfonamide (CID 67972537) is N-[2-[(3-aminophenyl)methylsulfonyl]-5-fluorophenyl]-1-benzofuran-2-sulfonamide.
What is the SMILES notation for N-[2-[(3-aminophenyl)methylsulfonyl]-5-fluorophenyl]-1-benzofuran-2-sulfonamide?
The canonical SMILES for N-[2-[(3-aminophenyl)methylsulfonyl]-5-fluorophenyl]-1-benzofuran-2-sulfonamide is Nc1cccc(CS(=O)(=O)c2ccc(F)cc2NS(=O)(=O)c2cc3ccccc3o2)c1.
What is the InChIKey of N-[2-[(3-aminophenyl)methylsulfonyl]-5-fluorophenyl]-1-benzofuran-2-sulfonamide?
The InChIKey is KCIYYXHPRDQTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O5S2/c22-16-8-9-20(30(25,26)13-14-4-3-6-17(23)10-14)18(12-16)24-31(27,28)21-11-15-5-1-2-7-19(15)29-21/h1-12,24H,13,23H2.
What are the key properties of N-[2-[(3-aminophenyl)methylsulfonyl]-5-fluorophenyl]-1-benzofuran-2-sulfonamide?
N-[2-[(3-aminophenyl)methylsulfonyl]-5-fluorophenyl]-1-benzofuran-2-sulfonamide has a molecular weight of 460.51 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-aminophenyl)methylsulfonyl]-5-fluorophenyl]-1-benzofuran-2-sulfonamide is sourced from PubChem (CID 67972537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).