N-[4-[(E)-2-[3-tert-butyl-5-(2,4-dioxo-1H-pyrimidin-5-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide

C24H27N3O5S — CID 46841292

IUPACN-[4-[(E)-2-[3-tert-butyl-5-(2,4-dioxo-1H-pyrimidin-5-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide
SMILESCOc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-c2c[nH]c(=O)[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C24H27N3O5S/c1-24(2,3)20-13-17(19-14-25-23(29)26-22(19)28)12-16(21(20)32-4)9-6-15-7-10-18(11-8-15)27-33(5,30)31/h6-14,27H,1-5H3,(H2,25,26,28,29)/b9-6+
InChIKeyJSXUOYZLWMLVCK-RMKNXTFCSA-N
MW469.56 g/mol
LogP3.58
Rot. Bonds6

About N-[4-[(E)-2-[3-tert-butyl-5-(2,4-dioxo-1H-pyrimidin-5-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide

N-[4-[(E)-2-[3-tert-butyl-5-(2,4-dioxo-1H-pyrimidin-5-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide (PubChem CID 46841292) has the molecular formula C24H27N3O5S and a molecular weight of 469.56 g/mol. Its IUPAC name is N-[4-[(E)-2-[3-tert-butyl-5-(2,4-dioxo-1H-pyrimidin-5-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(E)-2-[3-tert-butyl-5-(2,4-dioxo-1H-pyrimidin-5-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide
PubChem CID46841292
Molecular FormulaC24H27N3O5S
Molecular Weight469.56 g/mol
Exact Mass469.17
IUPAC NameN-[4-[(E)-2-[3-tert-butyl-5-(2,4-dioxo-1H-pyrimidin-5-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide
SMILESCOc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-c2c[nH]c(=O)[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C24H27N3O5S/c1-24(2,3)20-13-17(19-14-25-23(29)26-22(19)28)12-16(21(20)32-4)9-6-15-7-10-18(11-8-15)27-33(5,30)31/h6-14,27H,1-5H3,(H2,25,26,28,29)/b9-6+
InChIKeyJSXUOYZLWMLVCK-RMKNXTFCSA-N
XLogP3.58
TPSA121.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(E)-2-[3-tert-butyl-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide
CID 67070065
N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide
CID 67427327
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-[(E)-2-[3-tert-butyl-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]ethanesulfonamide
CID 67070180
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)-2-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-3-tert-butyl-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide
CID 66833874
CID 67066265
CID 67066265
N-[4-[2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide;hydrate
CID 67066554
N-[4-[(E)-2-[3-tert-butyl-5-[1-(chloromethyl)-5-fluoro-2-oxo-3-pyridinyl]-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide
CID 67288522
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
methyl 2-[(E)-2-[3-tert-butyl-2-methoxy-5-(6-methyl-2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)benzoate
CID 67287662
N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(2-methoxy-4-oxo-3H-pyridin-5-yl)phenyl]ethenyl]phenyl]methanesulfonamide
CID 160904517

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-2-[3-tert-butyl-5-(2,4-dioxo-1H-pyrimidin-5-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(E)-2-[3-tert-butyl-5-(2,4-dioxo-1H-pyrimidin-5-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide (CID 46841292) is N-[4-[(E)-2-[3-tert-butyl-5-(2,4-dioxo-1H-pyrimidin-5-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(E)-2-[3-tert-butyl-5-(2,4-dioxo-1H-pyrimidin-5-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(E)-2-[3-tert-butyl-5-(2,4-dioxo-1H-pyrimidin-5-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide is COc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-c2c[nH]c(=O)[nH]c2=O)cc1C(C)(C)C.
What is the InChIKey of N-[4-[(E)-2-[3-tert-butyl-5-(2,4-dioxo-1H-pyrimidin-5-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide?
The InChIKey is JSXUOYZLWMLVCK-RMKNXTFCSA-N. The full InChI is InChI=1S/C24H27N3O5S/c1-24(2,3)20-13-17(19-14-25-23(29)26-22(19)28)12-16(21(20)32-4)9-6-15-7-10-18(11-8-15)27-33(5,30)31/h6-14,27H,1-5H3,(H2,25,26,28,29)/b9-6+.
What are the key properties of N-[4-[(E)-2-[3-tert-butyl-5-(2,4-dioxo-1H-pyrimidin-5-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide?
N-[4-[(E)-2-[3-tert-butyl-5-(2,4-dioxo-1H-pyrimidin-5-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide has a molecular weight of 469.56 g/mol, XLogP of 3.58, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-2-[3-tert-butyl-5-(2,4-dioxo-1H-pyrimidin-5-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide is sourced from PubChem (CID 46841292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).