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

C23H25N3O4S — CID 136659414

IUPACN-[4-[2-[5-tert-butyl-2-hydroxy-3-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide
SMILESCC(C)(C)c1cc(C=Cc2ccc(NS(C)(=O)=O)cc2)c(O)c(-c2ncc[nH]c2=O)c1
InChIInChI=1S/C23H25N3O4S/c1-23(2,3)17-13-16(21(27)19(14-17)20-22(28)25-12-11-24-20)8-5-15-6-9-18(10-7-15)26-31(4,29)30/h5-14,26-27H,1-4H3,(H,25,28)
InChIKeyLWDQKDDOVMTXEH-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.98
Rot. Bonds5

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

N-[4-[2-[5-tert-butyl-2-hydroxy-3-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide (PubChem CID 136659414) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is N-[4-[2-[5-tert-butyl-2-hydroxy-3-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[5-tert-butyl-2-hydroxy-3-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide
PubChem CID136659414
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC NameN-[4-[2-[5-tert-butyl-2-hydroxy-3-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide
SMILESCC(C)(C)c1cc(C=Cc2ccc(NS(C)(=O)=O)cc2)c(O)c(-c2ncc[nH]c2=O)c1
InChIInChI=1S/C23H25N3O4S/c1-23(2,3)17-13-16(21(27)19(14-17)20-22(28)25-12-11-24-20)8-5-15-6-9-18(10-7-15)26-31(4,29)30/h5-14,26-27H,1-4H3,(H,25,28)
InChIKeyLWDQKDDOVMTXEH-UHFFFAOYSA-N
XLogP3.98
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.98
H-Bond Donors ≤ 53
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 N-[4-[2-[5-tert-butyl-2-hydroxy-3-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-[5-tert-butyl-2-hydroxy-3-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide (CID 136659414) is N-[4-[2-[5-tert-butyl-2-hydroxy-3-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-[5-tert-butyl-2-hydroxy-3-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-[5-tert-butyl-2-hydroxy-3-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide is CC(C)(C)c1cc(C=Cc2ccc(NS(C)(=O)=O)cc2)c(O)c(-c2ncc[nH]c2=O)c1.
What is the InChIKey of N-[4-[2-[5-tert-butyl-2-hydroxy-3-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide?
The InChIKey is LWDQKDDOVMTXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-23(2,3)17-13-16(21(27)19(14-17)20-22(28)25-12-11-24-20)8-5-15-6-9-18(10-7-15)26-31(4,29)30/h5-14,26-27H,1-4H3,(H,25,28).
What are the key properties of N-[4-[2-[5-tert-butyl-2-hydroxy-3-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide?
N-[4-[2-[5-tert-butyl-2-hydroxy-3-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide has a molecular weight of 439.54 g/mol, XLogP of 3.98, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[5-tert-butyl-2-hydroxy-3-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide is sourced from PubChem (CID 136659414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).