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

C24H27N3O4S — CID 91342008

IUPAC[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide
SMILESCOc1c(C=Cc2ccc(CS(N)(=O)=O)cc2)cc(-c2ncc[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C24H27N3O4S/c1-24(2,3)20-14-19(21-23(28)27-12-11-26-21)13-18(22(20)31-4)10-9-16-5-7-17(8-6-16)15-32(25,29)30/h5-14H,15H2,1-4H3,(H,27,28)(H2,25,29,30)
InChIKeyCCVGWYPFQYHUBV-UHFFFAOYSA-N
MW453.56 g/mol
LogP3.70
Rot. Bonds6

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

[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide (PubChem CID 91342008) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is [4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide
PubChem CID91342008
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Name[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide
SMILESCOc1c(C=Cc2ccc(CS(N)(=O)=O)cc2)cc(-c2ncc[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C24H27N3O4S/c1-24(2,3)20-14-19(21-23(28)27-12-11-26-21)13-18(22(20)31-4)10-9-16-5-7-17(8-6-16)15-32(25,29)30/h5-14H,15H2,1-4H3,(H,27,28)(H2,25,29,30)
InChIKeyCCVGWYPFQYHUBV-UHFFFAOYSA-N
XLogP3.70
TPSA115.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.70
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-tert-butyl-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide?
The IUPAC name of [4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide (CID 91342008) is [4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide.
What is the SMILES notation for [4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide?
The canonical SMILES for [4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide is COc1c(C=Cc2ccc(CS(N)(=O)=O)cc2)cc(-c2ncc[nH]c2=O)cc1C(C)(C)C.
What is the InChIKey of [4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide?
The InChIKey is CCVGWYPFQYHUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-24(2,3)20-14-19(21-23(28)27-12-11-26-21)13-18(22(20)31-4)10-9-16-5-7-17(8-6-16)15-32(25,29)30/h5-14H,15H2,1-4H3,(H,27,28)(H2,25,29,30).
What are the key properties of [4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide?
[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide has a molecular weight of 453.56 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide is sourced from PubChem (CID 91342008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).