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

C26H24N2O5S — CID 992538

IUPACN-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2,4,5-trimethylphenyl)sulfonylpyridine-4-carboxamide
SMILESCC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3cc(C)c(C)cc3C)cc12
InChIInChI=1S/C26H24N2O5S/c1-15-12-17(3)24(13-16(15)2)34(31,32)28(26(30)20-8-10-27-11-9-20)21-6-7-23-22(14-21)25(18(4)29)19(5)33-23/h6-14H,1-5H3
InChIKeyCOMAHGZIVLNOKB-UHFFFAOYSA-N
MW476.55 g/mol
LogP5.30
Rot. Bonds5

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

N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2,4,5-trimethylphenyl)sulfonylpyridine-4-carboxamide (PubChem CID 992538) has the molecular formula C26H24N2O5S and a molecular weight of 476.55 g/mol. Its IUPAC name is N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2,4,5-trimethylphenyl)sulfonylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2,4,5-trimethylphenyl)sulfonylpyridine-4-carboxamide
PubChem CID992538
Molecular FormulaC26H24N2O5S
Molecular Weight476.55 g/mol
Exact Mass476.14
IUPAC NameN-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2,4,5-trimethylphenyl)sulfonylpyridine-4-carboxamide
SMILESCC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3cc(C)c(C)cc3C)cc12
InChIInChI=1S/C26H24N2O5S/c1-15-12-17(3)24(13-16(15)2)34(31,32)28(26(30)20-8-10-27-11-9-20)21-6-7-23-22(14-21)25(18(4)29)19(5)33-23/h6-14H,1-5H3
InChIKeyCOMAHGZIVLNOKB-UHFFFAOYSA-N
XLogP5.30
TPSA97.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.55
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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)sulfonylpyridine-4-carboxamide?
The IUPAC name of N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2,4,5-trimethylphenyl)sulfonylpyridine-4-carboxamide (CID 992538) is N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2,4,5-trimethylphenyl)sulfonylpyridine-4-carboxamide.
What is the SMILES notation for N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2,4,5-trimethylphenyl)sulfonylpyridine-4-carboxamide?
The canonical SMILES for N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2,4,5-trimethylphenyl)sulfonylpyridine-4-carboxamide is CC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)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)sulfonylpyridine-4-carboxamide?
The InChIKey is COMAHGZIVLNOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O5S/c1-15-12-17(3)24(13-16(15)2)34(31,32)28(26(30)20-8-10-27-11-9-20)21-6-7-23-22(14-21)25(18(4)29)19(5)33-23/h6-14H,1-5H3.
What are the key properties of N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2,4,5-trimethylphenyl)sulfonylpyridine-4-carboxamide?
N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2,4,5-trimethylphenyl)sulfonylpyridine-4-carboxamide has a molecular weight of 476.55 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 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)sulfonylpyridine-4-carboxamide is sourced from PubChem (CID 992538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).