6-cyclopropyl-N-(2-phenylphenyl)sulfinyl-4-(trifluoromethyl)-1-benzofuran-2-carboxamide

C25H18F3NO3S — CID 167007231

IUPAC6-cyclopropyl-N-(2-phenylphenyl)sulfinyl-4-(trifluoromethyl)-1-benzofuran-2-carboxamide
SMILESO=C(NS(=O)c1ccccc1-c1ccccc1)c1cc2c(C(F)(F)F)cc(C3CC3)cc2o1
InChIInChI=1S/C25H18F3NO3S/c26-25(27,28)20-12-17(15-10-11-15)13-21-19(20)14-22(32-21)24(30)29-33(31)23-9-5-4-8-18(23)16-6-2-1-3-7-16/h1-9,12-15H,10-11H2,(H,29,30)
InChIKeyYQBYFMPUFAUDHQ-UHFFFAOYSA-N
MW469.48 g/mol
LogP6.45
Rot. Bonds5

About 6-cyclopropyl-N-(2-phenylphenyl)sulfinyl-4-(trifluoromethyl)-1-benzofuran-2-carboxamide

6-cyclopropyl-N-(2-phenylphenyl)sulfinyl-4-(trifluoromethyl)-1-benzofuran-2-carboxamide (PubChem CID 167007231) has the molecular formula C25H18F3NO3S and a molecular weight of 469.48 g/mol. Its IUPAC name is 6-cyclopropyl-N-(2-phenylphenyl)sulfinyl-4-(trifluoromethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name6-cyclopropyl-N-(2-phenylphenyl)sulfinyl-4-(trifluoromethyl)-1-benzofuran-2-carboxamide
PubChem CID167007231
Molecular FormulaC25H18F3NO3S
Molecular Weight469.48 g/mol
Exact Mass469.10
IUPAC Name6-cyclopropyl-N-(2-phenylphenyl)sulfinyl-4-(trifluoromethyl)-1-benzofuran-2-carboxamide
SMILESO=C(NS(=O)c1ccccc1-c1ccccc1)c1cc2c(C(F)(F)F)cc(C3CC3)cc2o1
InChIInChI=1S/C25H18F3NO3S/c26-25(27,28)20-12-17(15-10-11-15)13-21-19(20)14-22(32-21)24(30)29-33(31)23-9-5-4-8-18(23)16-6-2-1-3-7-16/h1-9,12-15H,10-11H2,(H,29,30)
InChIKeyYQBYFMPUFAUDHQ-UHFFFAOYSA-N
XLogP6.45
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.48
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-N-(2-phenylphenyl)sulfinyl-4-(trifluoromethyl)-1-benzofuran-2-carboxamide?
The IUPAC name of 6-cyclopropyl-N-(2-phenylphenyl)sulfinyl-4-(trifluoromethyl)-1-benzofuran-2-carboxamide (CID 167007231) is 6-cyclopropyl-N-(2-phenylphenyl)sulfinyl-4-(trifluoromethyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for 6-cyclopropyl-N-(2-phenylphenyl)sulfinyl-4-(trifluoromethyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for 6-cyclopropyl-N-(2-phenylphenyl)sulfinyl-4-(trifluoromethyl)-1-benzofuran-2-carboxamide is O=C(NS(=O)c1ccccc1-c1ccccc1)c1cc2c(C(F)(F)F)cc(C3CC3)cc2o1.
What is the InChIKey of 6-cyclopropyl-N-(2-phenylphenyl)sulfinyl-4-(trifluoromethyl)-1-benzofuran-2-carboxamide?
The InChIKey is YQBYFMPUFAUDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3NO3S/c26-25(27,28)20-12-17(15-10-11-15)13-21-19(20)14-22(32-21)24(30)29-33(31)23-9-5-4-8-18(23)16-6-2-1-3-7-16/h1-9,12-15H,10-11H2,(H,29,30).
What are the key properties of 6-cyclopropyl-N-(2-phenylphenyl)sulfinyl-4-(trifluoromethyl)-1-benzofuran-2-carboxamide?
6-cyclopropyl-N-(2-phenylphenyl)sulfinyl-4-(trifluoromethyl)-1-benzofuran-2-carboxamide has a molecular weight of 469.48 g/mol, XLogP of 6.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-N-(2-phenylphenyl)sulfinyl-4-(trifluoromethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 167007231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).