5-cyclopropyl-2-(4-fluorophenyl)-6-[(2-hydroxyoxaborolan-4-yl)methyl-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide

C24H26BFN2O6S — CID 57331753

IUPAC5-cyclopropyl-2-(4-fluorophenyl)-6-[(2-hydroxyoxaborolan-4-yl)methyl-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CC3COB(O)C3)S(C)(=O)=O)c(C3CC3)cc12
InChIInChI=1S/C24H26BFN2O6S/c1-27-24(29)22-19-9-18(15-3-4-15)20(28(35(2,31)32)12-14-11-25(30)33-13-14)10-21(19)34-23(22)16-5-7-17(26)8-6-16/h5-10,14-15,30H,3-4,11-13H2,1-2H3,(H,27,29)
InChIKeyYJJYFRANFSBQGD-UHFFFAOYSA-N
MW500.36 g/mol
LogP3.37
Rot. Bonds7

About 5-cyclopropyl-2-(4-fluorophenyl)-6-[(2-hydroxyoxaborolan-4-yl)methyl-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide

5-cyclopropyl-2-(4-fluorophenyl)-6-[(2-hydroxyoxaborolan-4-yl)methyl-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 57331753) has the molecular formula C24H26BFN2O6S and a molecular weight of 500.36 g/mol. Its IUPAC name is 5-cyclopropyl-2-(4-fluorophenyl)-6-[(2-hydroxyoxaborolan-4-yl)methyl-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-2-(4-fluorophenyl)-6-[(2-hydroxyoxaborolan-4-yl)methyl-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide
PubChem CID57331753
Molecular FormulaC24H26BFN2O6S
Molecular Weight500.36 g/mol
Exact Mass500.16
IUPAC Name5-cyclopropyl-2-(4-fluorophenyl)-6-[(2-hydroxyoxaborolan-4-yl)methyl-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CC3COB(O)C3)S(C)(=O)=O)c(C3CC3)cc12
InChIInChI=1S/C24H26BFN2O6S/c1-27-24(29)22-19-9-18(15-3-4-15)20(28(35(2,31)32)12-14-11-25(30)33-13-14)10-21(19)34-23(22)16-5-7-17(26)8-6-16/h5-10,14-15,30H,3-4,11-13H2,1-2H3,(H,27,29)
InChIKeyYJJYFRANFSBQGD-UHFFFAOYSA-N
XLogP3.37
TPSA109.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.36
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-(4-fluorophenyl)-6-[(2-hydroxyoxaborolan-4-yl)methyl-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 5-cyclopropyl-2-(4-fluorophenyl)-6-[(2-hydroxyoxaborolan-4-yl)methyl-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide (CID 57331753) is 5-cyclopropyl-2-(4-fluorophenyl)-6-[(2-hydroxyoxaborolan-4-yl)methyl-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-cyclopropyl-2-(4-fluorophenyl)-6-[(2-hydroxyoxaborolan-4-yl)methyl-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-cyclopropyl-2-(4-fluorophenyl)-6-[(2-hydroxyoxaborolan-4-yl)methyl-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CC3COB(O)C3)S(C)(=O)=O)c(C3CC3)cc12.
What is the InChIKey of 5-cyclopropyl-2-(4-fluorophenyl)-6-[(2-hydroxyoxaborolan-4-yl)methyl-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is YJJYFRANFSBQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BFN2O6S/c1-27-24(29)22-19-9-18(15-3-4-15)20(28(35(2,31)32)12-14-11-25(30)33-13-14)10-21(19)34-23(22)16-5-7-17(26)8-6-16/h5-10,14-15,30H,3-4,11-13H2,1-2H3,(H,27,29).
What are the key properties of 5-cyclopropyl-2-(4-fluorophenyl)-6-[(2-hydroxyoxaborolan-4-yl)methyl-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide?
5-cyclopropyl-2-(4-fluorophenyl)-6-[(2-hydroxyoxaborolan-4-yl)methyl-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 500.36 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-(4-fluorophenyl)-6-[(2-hydroxyoxaborolan-4-yl)methyl-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 57331753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).