N-[4-[(E)-2-[3-tert-butyl-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide

C23H25N3O3S — CID 46841025

IUPACN-[4-[(E)-2-[3-tert-butyl-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide
SMILESCC(C)(C)c1cc(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-c2ncc[nH]c2=O)c1
InChIInChI=1S/C23H25N3O3S/c1-23(2,3)19-14-17(13-18(15-19)21-22(27)25-12-11-24-21)6-5-16-7-9-20(10-8-16)26-30(4,28)29/h5-15,26H,1-4H3,(H,25,27)/b6-5+
InChIKeyKCNPFVYAWGRWKN-AATRIKPKSA-N
MW423.54 g/mol
LogP4.28
Rot. Bonds5

About N-[4-[(E)-2-[3-tert-butyl-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide

N-[4-[(E)-2-[3-tert-butyl-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide (PubChem CID 46841025) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is N-[4-[(E)-2-[3-tert-butyl-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(E)-2-[3-tert-butyl-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide
PubChem CID46841025
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC NameN-[4-[(E)-2-[3-tert-butyl-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide
SMILESCC(C)(C)c1cc(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-c2ncc[nH]c2=O)c1
InChIInChI=1S/C23H25N3O3S/c1-23(2,3)19-14-17(13-18(15-19)21-22(27)25-12-11-24-21)6-5-16-7-9-20(10-8-16)26-30(4,28)29/h5-15,26H,1-4H3,(H,25,27)/b6-5+
InChIKeyKCNPFVYAWGRWKN-AATRIKPKSA-N
XLogP4.28
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide
CID 67427327
N-[4-[2-[3-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide
CID 123751692
N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide
CID 46840759
2-[(E)-2-[3-tert-butyl-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)benzoic acid
CID 67070177
N-[4-[2-[2-tert-butyl-6-(2-oxo-1H-pyridin-3-yl)-4-pyridinyl]ethenyl]phenyl]methanesulfonamide
CID 67043845
N-[4-[2-[2-methoxy-3-(2-methoxypropan-2-yl)-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide
CID 67286507
N-[4-[2-[3-[1-(hydroxymethyl)cyclopropyl]-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide
CID 67286614
N-[4-[2-[2-methoxy-3-(2-methyl-1-oxopropan-2-yl)-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide
CID 90948855
N-[4-[(E)-prop-1-enyl]phenyl]methanesulfonamide
CID 59156553
N-[4-[(E)-2-[3-tert-butyl-5-(2,4-dioxo-1H-pyrimidin-5-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide
CID 46841292
1,3-ditert-butyl-5-[(E)-2-[4-[(E)-2-(3,5-ditert-butylphenyl)ethenyl]phenyl]ethenyl]benzene
CID 14708009
N-[4-[(E)-2-[3-tert-butyl-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide
CID 67070065

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-2-[3-tert-butyl-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(E)-2-[3-tert-butyl-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide (CID 46841025) is N-[4-[(E)-2-[3-tert-butyl-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(E)-2-[3-tert-butyl-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(E)-2-[3-tert-butyl-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide is CC(C)(C)c1cc(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-c2ncc[nH]c2=O)c1.
What is the InChIKey of N-[4-[(E)-2-[3-tert-butyl-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide?
The InChIKey is KCNPFVYAWGRWKN-AATRIKPKSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-23(2,3)19-14-17(13-18(15-19)21-22(27)25-12-11-24-21)6-5-16-7-9-20(10-8-16)26-30(4,28)29/h5-15,26H,1-4H3,(H,25,27)/b6-5+.
What are the key properties of N-[4-[(E)-2-[3-tert-butyl-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide?
N-[4-[(E)-2-[3-tert-butyl-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide has a molecular weight of 423.54 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-2-[3-tert-butyl-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide is sourced from PubChem (CID 46841025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).