[4-[2-[3,3-dimethyl-7-(2-oxo-1H-pyrazin-3-yl)-2H-1-benzofuran-5-yl]ethenyl]phenyl]methanesulfonamide

C23H23N3O4S — CID 91314402

IUPAC[4-[2-[3,3-dimethyl-7-(2-oxo-1H-pyrazin-3-yl)-2H-1-benzofuran-5-yl]ethenyl]phenyl]methanesulfonamide
SMILESCC1(C)COc2c(-c3ncc[nH]c3=O)cc(C=Cc3ccc(CS(N)(=O)=O)cc3)cc21
InChIInChI=1S/C23H23N3O4S/c1-23(2)14-30-21-18(20-22(27)26-10-9-25-20)11-17(12-19(21)23)8-5-15-3-6-16(7-4-15)13-31(24,28)29/h3-12H,13-14H2,1-2H3,(H,26,27)(H2,24,28,29)
InChIKeyHJKFQOPCBPSXLV-UHFFFAOYSA-N
MW437.52 g/mol
LogP3.07
Rot. Bonds5

About [4-[2-[3,3-dimethyl-7-(2-oxo-1H-pyrazin-3-yl)-2H-1-benzofuran-5-yl]ethenyl]phenyl]methanesulfonamide

[4-[2-[3,3-dimethyl-7-(2-oxo-1H-pyrazin-3-yl)-2H-1-benzofuran-5-yl]ethenyl]phenyl]methanesulfonamide (PubChem CID 91314402) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is [4-[2-[3,3-dimethyl-7-(2-oxo-1H-pyrazin-3-yl)-2H-1-benzofuran-5-yl]ethenyl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name[4-[2-[3,3-dimethyl-7-(2-oxo-1H-pyrazin-3-yl)-2H-1-benzofuran-5-yl]ethenyl]phenyl]methanesulfonamide
PubChem CID91314402
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC Name[4-[2-[3,3-dimethyl-7-(2-oxo-1H-pyrazin-3-yl)-2H-1-benzofuran-5-yl]ethenyl]phenyl]methanesulfonamide
SMILESCC1(C)COc2c(-c3ncc[nH]c3=O)cc(C=Cc3ccc(CS(N)(=O)=O)cc3)cc21
InChIInChI=1S/C23H23N3O4S/c1-23(2)14-30-21-18(20-22(27)26-10-9-25-20)11-17(12-19(21)23)8-5-15-3-6-16(7-4-15)13-31(24,28)29/h3-12H,13-14H2,1-2H3,(H,26,27)(H2,24,28,29)
InChIKeyHJKFQOPCBPSXLV-UHFFFAOYSA-N
XLogP3.07
TPSA115.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[3,3-dimethyl-7-(2-oxo-1H-pyrazin-3-yl)-2H-1-benzofuran-5-yl]ethenyl]phenyl]methanesulfonamide?
The IUPAC name of [4-[2-[3,3-dimethyl-7-(2-oxo-1H-pyrazin-3-yl)-2H-1-benzofuran-5-yl]ethenyl]phenyl]methanesulfonamide (CID 91314402) is [4-[2-[3,3-dimethyl-7-(2-oxo-1H-pyrazin-3-yl)-2H-1-benzofuran-5-yl]ethenyl]phenyl]methanesulfonamide.
What is the SMILES notation for [4-[2-[3,3-dimethyl-7-(2-oxo-1H-pyrazin-3-yl)-2H-1-benzofuran-5-yl]ethenyl]phenyl]methanesulfonamide?
The canonical SMILES for [4-[2-[3,3-dimethyl-7-(2-oxo-1H-pyrazin-3-yl)-2H-1-benzofuran-5-yl]ethenyl]phenyl]methanesulfonamide is CC1(C)COc2c(-c3ncc[nH]c3=O)cc(C=Cc3ccc(CS(N)(=O)=O)cc3)cc21.
What is the InChIKey of [4-[2-[3,3-dimethyl-7-(2-oxo-1H-pyrazin-3-yl)-2H-1-benzofuran-5-yl]ethenyl]phenyl]methanesulfonamide?
The InChIKey is HJKFQOPCBPSXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-23(2)14-30-21-18(20-22(27)26-10-9-25-20)11-17(12-19(21)23)8-5-15-3-6-16(7-4-15)13-31(24,28)29/h3-12H,13-14H2,1-2H3,(H,26,27)(H2,24,28,29).
What are the key properties of [4-[2-[3,3-dimethyl-7-(2-oxo-1H-pyrazin-3-yl)-2H-1-benzofuran-5-yl]ethenyl]phenyl]methanesulfonamide?
[4-[2-[3,3-dimethyl-7-(2-oxo-1H-pyrazin-3-yl)-2H-1-benzofuran-5-yl]ethenyl]phenyl]methanesulfonamide has a molecular weight of 437.52 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[3,3-dimethyl-7-(2-oxo-1H-pyrazin-3-yl)-2H-1-benzofuran-5-yl]ethenyl]phenyl]methanesulfonamide is sourced from PubChem (CID 91314402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).