N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2,5-dimethylphenyl)sulfonylbenzamide

C26H23NO5S — CID 992513

IUPACN-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2,5-dimethylphenyl)sulfonylbenzamide
SMILESCC(=O)c1c(C)oc2ccc(N(C(=O)c3ccccc3)S(=O)(=O)c3cc(C)ccc3C)cc12
InChIInChI=1S/C26H23NO5S/c1-16-10-11-17(2)24(14-16)33(30,31)27(26(29)20-8-6-5-7-9-20)21-12-13-23-22(15-21)25(18(3)28)19(4)32-23/h5-15H,1-4H3
InChIKeyYIWPAKAHLJDJSO-UHFFFAOYSA-N
MW461.54 g/mol
LogP5.60
Rot. Bonds5

About N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2,5-dimethylphenyl)sulfonylbenzamide

N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2,5-dimethylphenyl)sulfonylbenzamide (PubChem CID 992513) has the molecular formula C26H23NO5S and a molecular weight of 461.54 g/mol. Its IUPAC name is N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2,5-dimethylphenyl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2,5-dimethylphenyl)sulfonylbenzamide
PubChem CID992513
Molecular FormulaC26H23NO5S
Molecular Weight461.54 g/mol
Exact Mass461.13
IUPAC NameN-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2,5-dimethylphenyl)sulfonylbenzamide
SMILESCC(=O)c1c(C)oc2ccc(N(C(=O)c3ccccc3)S(=O)(=O)c3cc(C)ccc3C)cc12
InChIInChI=1S/C26H23NO5S/c1-16-10-11-17(2)24(14-16)33(30,31)27(26(29)20-8-6-5-7-9-20)21-12-13-23-22(15-21)25(18(3)28)19(4)32-23/h5-15H,1-4H3
InChIKeyYIWPAKAHLJDJSO-UHFFFAOYSA-N
XLogP5.60
TPSA84.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.54
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2,5-dimethylphenyl)sulfonylbenzamide?
The IUPAC name of N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2,5-dimethylphenyl)sulfonylbenzamide (CID 992513) is N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2,5-dimethylphenyl)sulfonylbenzamide.
What is the SMILES notation for N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2,5-dimethylphenyl)sulfonylbenzamide?
The canonical SMILES for N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2,5-dimethylphenyl)sulfonylbenzamide is CC(=O)c1c(C)oc2ccc(N(C(=O)c3ccccc3)S(=O)(=O)c3cc(C)ccc3C)cc12.
What is the InChIKey of N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2,5-dimethylphenyl)sulfonylbenzamide?
The InChIKey is YIWPAKAHLJDJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO5S/c1-16-10-11-17(2)24(14-16)33(30,31)27(26(29)20-8-6-5-7-9-20)21-12-13-23-22(15-21)25(18(3)28)19(4)32-23/h5-15H,1-4H3.
What are the key properties of N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2,5-dimethylphenyl)sulfonylbenzamide?
N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2,5-dimethylphenyl)sulfonylbenzamide has a molecular weight of 461.54 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2,5-dimethylphenyl)sulfonylbenzamide is sourced from PubChem (CID 992513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).