N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxopyrazin-1-yl)phenyl]ethenyl]-3-(methoxymethyl)phenyl]methanesulfonamide

C26H31N3O5S — CID 67280263

IUPACN-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxopyrazin-1-yl)phenyl]ethenyl]-3-(methoxymethyl)phenyl]methanesulfonamide
SMILESCOCc1cc(NS(C)(=O)=O)ccc1C=Cc1cc(-n2ccncc2=O)cc(C(C)(C)C)c1OC
InChIInChI=1S/C26H31N3O5S/c1-26(2,3)23-15-22(29-12-11-27-16-24(29)30)14-19(25(23)34-5)8-7-18-9-10-21(28-35(6,31)32)13-20(18)17-33-4/h7-16,28H,17H2,1-6H3
InChIKeyCCGJWUSTUVXOGE-UHFFFAOYSA-N
MW497.62 g/mol
LogP4.23
Rot. Bonds8

About N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxopyrazin-1-yl)phenyl]ethenyl]-3-(methoxymethyl)phenyl]methanesulfonamide

N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxopyrazin-1-yl)phenyl]ethenyl]-3-(methoxymethyl)phenyl]methanesulfonamide (PubChem CID 67280263) has the molecular formula C26H31N3O5S and a molecular weight of 497.62 g/mol. Its IUPAC name is N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxopyrazin-1-yl)phenyl]ethenyl]-3-(methoxymethyl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxopyrazin-1-yl)phenyl]ethenyl]-3-(methoxymethyl)phenyl]methanesulfonamide
PubChem CID67280263
Molecular FormulaC26H31N3O5S
Molecular Weight497.62 g/mol
Exact Mass497.20
IUPAC NameN-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxopyrazin-1-yl)phenyl]ethenyl]-3-(methoxymethyl)phenyl]methanesulfonamide
SMILESCOCc1cc(NS(C)(=O)=O)ccc1C=Cc1cc(-n2ccncc2=O)cc(C(C)(C)C)c1OC
InChIInChI=1S/C26H31N3O5S/c1-26(2,3)23-15-22(29-12-11-27-16-24(29)30)14-19(25(23)34-5)8-7-18-9-10-21(28-35(6,31)32)13-20(18)17-33-4/h7-16,28H,17H2,1-6H3
InChIKeyCCGJWUSTUVXOGE-UHFFFAOYSA-N
XLogP4.23
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(E)-2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]-3-(methoxymethyl)phenyl]methanesulfonamide
CID 67286866
N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-3-(methoxymethyl)phenyl]methanesulfonamide
CID 67070259
N-[4-[2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]-3-(1,3-oxazol-2-yl)phenyl]methanesulfonamide
CID 67066518
CID 67066265
CID 67066265
N-[4-[2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide;hydrate
CID 67066554
2-[2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]-5-(methanesulfonamido)benzamide
CID 67066553
N-[4-[2-[3-tert-butyl-5-(5-fluoro-2-methoxy-3-pyridinyl)-2-methoxyphenyl]ethenyl]-3-(hydroxymethyl)phenyl]methanesulfonamide
CID 72543611
1-[3-[2-[2-(hydroxymethyl)-4-methylphenyl]ethenyl]-4-methoxy-5-methylphenyl]pyrazin-2-one
CID 91535837
N-[4-[2-[3-tert-butyl-2-methoxy-5-(6-methoxy-2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-3-(hydroxymethyl)phenyl]methanesulfonamide
CID 67286510
N-[[2-[(E)-2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)phenyl]methyl]acetamide
CID 67069968
N-[4-[(E)-2-[3-tert-butyl-5-(2,4-dioxo-1H-pyrimidin-5-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide
CID 46841292
N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(4-phenylmethoxypyrimidin-5-yl)phenyl]ethenyl]phenyl]methanesulfonamide
CID 72713010

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxopyrazin-1-yl)phenyl]ethenyl]-3-(methoxymethyl)phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxopyrazin-1-yl)phenyl]ethenyl]-3-(methoxymethyl)phenyl]methanesulfonamide (CID 67280263) is N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxopyrazin-1-yl)phenyl]ethenyl]-3-(methoxymethyl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxopyrazin-1-yl)phenyl]ethenyl]-3-(methoxymethyl)phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxopyrazin-1-yl)phenyl]ethenyl]-3-(methoxymethyl)phenyl]methanesulfonamide is COCc1cc(NS(C)(=O)=O)ccc1C=Cc1cc(-n2ccncc2=O)cc(C(C)(C)C)c1OC.
What is the InChIKey of N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxopyrazin-1-yl)phenyl]ethenyl]-3-(methoxymethyl)phenyl]methanesulfonamide?
The InChIKey is CCGJWUSTUVXOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5S/c1-26(2,3)23-15-22(29-12-11-27-16-24(29)30)14-19(25(23)34-5)8-7-18-9-10-21(28-35(6,31)32)13-20(18)17-33-4/h7-16,28H,17H2,1-6H3.
What are the key properties of N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxopyrazin-1-yl)phenyl]ethenyl]-3-(methoxymethyl)phenyl]methanesulfonamide?
N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxopyrazin-1-yl)phenyl]ethenyl]-3-(methoxymethyl)phenyl]methanesulfonamide has a molecular weight of 497.62 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxopyrazin-1-yl)phenyl]ethenyl]-3-(methoxymethyl)phenyl]methanesulfonamide is sourced from PubChem (CID 67280263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).