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

C25H18F3NO4S — CID 166595991

IUPAC6-cyclopropyl-N-(2-phenylphenyl)sulfonyl-4-(trifluoromethyl)-1-benzofuran-2-carboxamide
SMILESO=C(NS(=O)(=O)c1ccccc1-c1ccccc1)c1cc2c(C(F)(F)F)cc(C3CC3)cc2o1
InChIInChI=1S/C25H18F3NO4S/c26-25(27,28)20-12-17(15-10-11-15)13-21-19(20)14-22(33-21)24(30)29-34(31,32)23-9-5-4-8-18(23)16-6-2-1-3-7-16/h1-9,12-15H,10-11H2,(H,29,30)
InChIKeyOQXDTIGBFBGVCP-UHFFFAOYSA-N
MW485.48 g/mol
LogP6.11
Rot. Bonds5

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

6-cyclopropyl-N-(2-phenylphenyl)sulfonyl-4-(trifluoromethyl)-1-benzofuran-2-carboxamide (PubChem CID 166595991) has the molecular formula C25H18F3NO4S and a molecular weight of 485.48 g/mol. Its IUPAC name is 6-cyclopropyl-N-(2-phenylphenyl)sulfonyl-4-(trifluoromethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name6-cyclopropyl-N-(2-phenylphenyl)sulfonyl-4-(trifluoromethyl)-1-benzofuran-2-carboxamide
PubChem CID166595991
Molecular FormulaC25H18F3NO4S
Molecular Weight485.48 g/mol
Exact Mass485.09
IUPAC Name6-cyclopropyl-N-(2-phenylphenyl)sulfonyl-4-(trifluoromethyl)-1-benzofuran-2-carboxamide
SMILESO=C(NS(=O)(=O)c1ccccc1-c1ccccc1)c1cc2c(C(F)(F)F)cc(C3CC3)cc2o1
InChIInChI=1S/C25H18F3NO4S/c26-25(27,28)20-12-17(15-10-11-15)13-21-19(20)14-22(33-21)24(30)29-34(31,32)23-9-5-4-8-18(23)16-6-2-1-3-7-16/h1-9,12-15H,10-11H2,(H,29,30)
InChIKeyOQXDTIGBFBGVCP-UHFFFAOYSA-N
XLogP6.11
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.48
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-N-(2-phenylphenyl)sulfonyl-4-(trifluoromethyl)-1-benzofuran-2-carboxamide?
The IUPAC name of 6-cyclopropyl-N-(2-phenylphenyl)sulfonyl-4-(trifluoromethyl)-1-benzofuran-2-carboxamide (CID 166595991) is 6-cyclopropyl-N-(2-phenylphenyl)sulfonyl-4-(trifluoromethyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for 6-cyclopropyl-N-(2-phenylphenyl)sulfonyl-4-(trifluoromethyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for 6-cyclopropyl-N-(2-phenylphenyl)sulfonyl-4-(trifluoromethyl)-1-benzofuran-2-carboxamide is O=C(NS(=O)(=O)c1ccccc1-c1ccccc1)c1cc2c(C(F)(F)F)cc(C3CC3)cc2o1.
What is the InChIKey of 6-cyclopropyl-N-(2-phenylphenyl)sulfonyl-4-(trifluoromethyl)-1-benzofuran-2-carboxamide?
The InChIKey is OQXDTIGBFBGVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3NO4S/c26-25(27,28)20-12-17(15-10-11-15)13-21-19(20)14-22(33-21)24(30)29-34(31,32)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)sulfonyl-4-(trifluoromethyl)-1-benzofuran-2-carboxamide?
6-cyclopropyl-N-(2-phenylphenyl)sulfonyl-4-(trifluoromethyl)-1-benzofuran-2-carboxamide has a molecular weight of 485.48 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-N-(2-phenylphenyl)sulfonyl-4-(trifluoromethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 166595991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).