N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2,4,5-trimethylphenyl)sulfonylbenzamide

C27H25NO5S — CID 11842190

IUPACN-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2,4,5-trimethylphenyl)sulfonylbenzamide
SMILESCC(=O)c1c(C)oc2ccc(N(C(=O)c3ccccc3)S(=O)(=O)c3cc(C)c(C)cc3C)cc12
InChIInChI=1S/C27H25NO5S/c1-16-13-18(3)25(14-17(16)2)34(31,32)28(27(30)21-9-7-6-8-10-21)22-11-12-24-23(15-22)26(19(4)29)20(5)33-24/h6-15H,1-5H3
InChIKeyPGWHVEYIXVMQSH-UHFFFAOYSA-N
MW475.57 g/mol
LogP5.90
Rot. Bonds5

About N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2,4,5-trimethylphenyl)sulfonylbenzamide

N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2,4,5-trimethylphenyl)sulfonylbenzamide (PubChem CID 11842190) has the molecular formula C27H25NO5S and a molecular weight of 475.57 g/mol. Its IUPAC name is N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2,4,5-trimethylphenyl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2,4,5-trimethylphenyl)sulfonylbenzamide
PubChem CID11842190
Molecular FormulaC27H25NO5S
Molecular Weight475.57 g/mol
Exact Mass475.15
IUPAC NameN-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2,4,5-trimethylphenyl)sulfonylbenzamide
SMILESCC(=O)c1c(C)oc2ccc(N(C(=O)c3ccccc3)S(=O)(=O)c3cc(C)c(C)cc3C)cc12
InChIInChI=1S/C27H25NO5S/c1-16-13-18(3)25(14-17(16)2)34(31,32)28(27(30)21-9-7-6-8-10-21)22-11-12-24-23(15-22)26(19(4)29)20(5)33-24/h6-15H,1-5H3
InChIKeyPGWHVEYIXVMQSH-UHFFFAOYSA-N
XLogP5.90
TPSA84.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.57
LogP ≤ 55.90
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-(2,4,5-trimethylphenyl)sulfonylbenzamide?
The IUPAC name of N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2,4,5-trimethylphenyl)sulfonylbenzamide (CID 11842190) is N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2,4,5-trimethylphenyl)sulfonylbenzamide.
What is the SMILES notation for N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2,4,5-trimethylphenyl)sulfonylbenzamide?
The canonical SMILES for N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2,4,5-trimethylphenyl)sulfonylbenzamide is CC(=O)c1c(C)oc2ccc(N(C(=O)c3ccccc3)S(=O)(=O)c3cc(C)c(C)cc3C)cc12.
What is the InChIKey of N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2,4,5-trimethylphenyl)sulfonylbenzamide?
The InChIKey is PGWHVEYIXVMQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO5S/c1-16-13-18(3)25(14-17(16)2)34(31,32)28(27(30)21-9-7-6-8-10-21)22-11-12-24-23(15-22)26(19(4)29)20(5)33-24/h6-15H,1-5H3.
What are the key properties of N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2,4,5-trimethylphenyl)sulfonylbenzamide?
N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2,4,5-trimethylphenyl)sulfonylbenzamide has a molecular weight of 475.57 g/mol, XLogP of 5.90, 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-(2,4,5-trimethylphenyl)sulfonylbenzamide is sourced from PubChem (CID 11842190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).