N-[[3-[7-tert-butyl-5-(2-oxo-1H-pyridin-3-yl)-1-benzofuran-3-yl]phenyl]methyl]methanesulfonamide

C25H26N2O4S — CID 45138943

IUPACN-[[3-[7-tert-butyl-5-(2-oxo-1H-pyridin-3-yl)-1-benzofuran-3-yl]phenyl]methyl]methanesulfonamide
SMILESCC(C)(C)c1cc(-c2ccc[nH]c2=O)cc2c(-c3cccc(CNS(C)(=O)=O)c3)coc12
InChIInChI=1S/C25H26N2O4S/c1-25(2,3)22-13-18(19-9-6-10-26-24(19)28)12-20-21(15-31-23(20)22)17-8-5-7-16(11-17)14-27-32(4,29)30/h5-13,15,27H,14H2,1-4H3,(H,26,28)
InChIKeyFVOZXUGDCAAYQI-UHFFFAOYSA-N
MW450.56 g/mol
LogP4.80
Rot. Bonds5

About N-[[3-[7-tert-butyl-5-(2-oxo-1H-pyridin-3-yl)-1-benzofuran-3-yl]phenyl]methyl]methanesulfonamide

N-[[3-[7-tert-butyl-5-(2-oxo-1H-pyridin-3-yl)-1-benzofuran-3-yl]phenyl]methyl]methanesulfonamide (PubChem CID 45138943) has the molecular formula C25H26N2O4S and a molecular weight of 450.56 g/mol. Its IUPAC name is N-[[3-[7-tert-butyl-5-(2-oxo-1H-pyridin-3-yl)-1-benzofuran-3-yl]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[3-[7-tert-butyl-5-(2-oxo-1H-pyridin-3-yl)-1-benzofuran-3-yl]phenyl]methyl]methanesulfonamide
PubChem CID45138943
Molecular FormulaC25H26N2O4S
Molecular Weight450.56 g/mol
Exact Mass450.16
IUPAC NameN-[[3-[7-tert-butyl-5-(2-oxo-1H-pyridin-3-yl)-1-benzofuran-3-yl]phenyl]methyl]methanesulfonamide
SMILESCC(C)(C)c1cc(-c2ccc[nH]c2=O)cc2c(-c3cccc(CNS(C)(=O)=O)c3)coc12
InChIInChI=1S/C25H26N2O4S/c1-25(2,3)22-13-18(19-9-6-10-26-24(19)28)12-20-21(15-31-23(20)22)17-8-5-7-16(11-17)14-27-32(4,29)30/h5-13,15,27H,14H2,1-4H3,(H,26,28)
InChIKeyFVOZXUGDCAAYQI-UHFFFAOYSA-N
XLogP4.80
TPSA92.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[7-tert-butyl-5-(2-oxo-1H-pyridin-3-yl)-1-benzofuran-3-yl]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[3-[7-tert-butyl-5-(2-oxo-1H-pyridin-3-yl)-1-benzofuran-3-yl]phenyl]methyl]methanesulfonamide (CID 45138943) is N-[[3-[7-tert-butyl-5-(2-oxo-1H-pyridin-3-yl)-1-benzofuran-3-yl]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[3-[7-tert-butyl-5-(2-oxo-1H-pyridin-3-yl)-1-benzofuran-3-yl]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[3-[7-tert-butyl-5-(2-oxo-1H-pyridin-3-yl)-1-benzofuran-3-yl]phenyl]methyl]methanesulfonamide is CC(C)(C)c1cc(-c2ccc[nH]c2=O)cc2c(-c3cccc(CNS(C)(=O)=O)c3)coc12.
What is the InChIKey of N-[[3-[7-tert-butyl-5-(2-oxo-1H-pyridin-3-yl)-1-benzofuran-3-yl]phenyl]methyl]methanesulfonamide?
The InChIKey is FVOZXUGDCAAYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4S/c1-25(2,3)22-13-18(19-9-6-10-26-24(19)28)12-20-21(15-31-23(20)22)17-8-5-7-16(11-17)14-27-32(4,29)30/h5-13,15,27H,14H2,1-4H3,(H,26,28).
What are the key properties of N-[[3-[7-tert-butyl-5-(2-oxo-1H-pyridin-3-yl)-1-benzofuran-3-yl]phenyl]methyl]methanesulfonamide?
N-[[3-[7-tert-butyl-5-(2-oxo-1H-pyridin-3-yl)-1-benzofuran-3-yl]phenyl]methyl]methanesulfonamide has a molecular weight of 450.56 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[7-tert-butyl-5-(2-oxo-1H-pyridin-3-yl)-1-benzofuran-3-yl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 45138943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).