N-[4-[2-[5-(2,4-dioxopyrimidin-1-yl)-2-methoxy-3-pyridin-3-ylphenyl]ethenyl]phenyl]methanesulfonamide

C25H22N4O5S — CID 67066478

IUPACN-[4-[2-[5-(2,4-dioxopyrimidin-1-yl)-2-methoxy-3-pyridin-3-ylphenyl]ethenyl]phenyl]methanesulfonamide
SMILESCOc1c(C=Cc2ccc(NS(C)(=O)=O)cc2)cc(-n2ccc(=O)[nH]c2=O)cc1-c1cccnc1
InChIInChI=1S/C25H22N4O5S/c1-34-24-18(8-5-17-6-9-20(10-7-17)28-35(2,32)33)14-21(29-13-11-23(30)27-25(29)31)15-22(24)19-4-3-12-26-16-19/h3-16,28H,1-2H3,(H,27,30,31)
InChIKeyIJTCBUGBHGTSCF-UHFFFAOYSA-N
MW490.54 g/mol
LogP3.14
Rot. Bonds7

About N-[4-[2-[5-(2,4-dioxopyrimidin-1-yl)-2-methoxy-3-pyridin-3-ylphenyl]ethenyl]phenyl]methanesulfonamide

N-[4-[2-[5-(2,4-dioxopyrimidin-1-yl)-2-methoxy-3-pyridin-3-ylphenyl]ethenyl]phenyl]methanesulfonamide (PubChem CID 67066478) has the molecular formula C25H22N4O5S and a molecular weight of 490.54 g/mol. Its IUPAC name is N-[4-[2-[5-(2,4-dioxopyrimidin-1-yl)-2-methoxy-3-pyridin-3-ylphenyl]ethenyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[5-(2,4-dioxopyrimidin-1-yl)-2-methoxy-3-pyridin-3-ylphenyl]ethenyl]phenyl]methanesulfonamide
PubChem CID67066478
Molecular FormulaC25H22N4O5S
Molecular Weight490.54 g/mol
Exact Mass490.13
IUPAC NameN-[4-[2-[5-(2,4-dioxopyrimidin-1-yl)-2-methoxy-3-pyridin-3-ylphenyl]ethenyl]phenyl]methanesulfonamide
SMILESCOc1c(C=Cc2ccc(NS(C)(=O)=O)cc2)cc(-n2ccc(=O)[nH]c2=O)cc1-c1cccnc1
InChIInChI=1S/C25H22N4O5S/c1-34-24-18(8-5-17-6-9-20(10-7-17)28-35(2,32)33)14-21(29-13-11-23(30)27-25(29)31)15-22(24)19-4-3-12-26-16-19/h3-16,28H,1-2H3,(H,27,30,31)
InChIKeyIJTCBUGBHGTSCF-UHFFFAOYSA-N
XLogP3.14
TPSA123.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 53.14
H-Bond Donors ≤ 52
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-(2,4-dioxopyrimidin-1-yl)-3-(furan-2-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide
CID 25234720
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-[6-[5-(2,4-dioxopyrimidin-1-yl)-2-methoxy-3-phenylphenyl]naphthalen-2-yl]methanesulfonamide
CID 25234131
N-[4-[(E)-2-[3-tert-butyl-2-chloro-5-(2,4-dioxopyrimidin-1-yl)phenyl]ethenyl]phenyl]methanesulfonamide
CID 25234726
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
N-[6-[3-bromo-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]methanesulfonamide
CID 25235035
2-[2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]-5-(methanesulfonamido)benzamide
CID 67066553
1-[3-tert-butyl-4-methoxy-5-(2-phenylethenyl)phenyl]pyrimidine-2,4-dione
CID 67066424
1-[3-tert-butyl-4-methoxy-5-[2-(4-nitrophenyl)ethenyl]phenyl]pyrimidine-2,4-dione
CID 67066440
N-[4-[(E)-2-[3-tert-butyl-5-(2,4-dioxo-1H-pyrimidin-5-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide
CID 46841292
N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxopyrazin-1-yl)phenyl]ethenyl]-3-(methoxymethyl)phenyl]methanesulfonamide
CID 67280263

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[5-(2,4-dioxopyrimidin-1-yl)-2-methoxy-3-pyridin-3-ylphenyl]ethenyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-[5-(2,4-dioxopyrimidin-1-yl)-2-methoxy-3-pyridin-3-ylphenyl]ethenyl]phenyl]methanesulfonamide (CID 67066478) is N-[4-[2-[5-(2,4-dioxopyrimidin-1-yl)-2-methoxy-3-pyridin-3-ylphenyl]ethenyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-[5-(2,4-dioxopyrimidin-1-yl)-2-methoxy-3-pyridin-3-ylphenyl]ethenyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-[5-(2,4-dioxopyrimidin-1-yl)-2-methoxy-3-pyridin-3-ylphenyl]ethenyl]phenyl]methanesulfonamide is COc1c(C=Cc2ccc(NS(C)(=O)=O)cc2)cc(-n2ccc(=O)[nH]c2=O)cc1-c1cccnc1.
What is the InChIKey of N-[4-[2-[5-(2,4-dioxopyrimidin-1-yl)-2-methoxy-3-pyridin-3-ylphenyl]ethenyl]phenyl]methanesulfonamide?
The InChIKey is IJTCBUGBHGTSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O5S/c1-34-24-18(8-5-17-6-9-20(10-7-17)28-35(2,32)33)14-21(29-13-11-23(30)27-25(29)31)15-22(24)19-4-3-12-26-16-19/h3-16,28H,1-2H3,(H,27,30,31).
What are the key properties of N-[4-[2-[5-(2,4-dioxopyrimidin-1-yl)-2-methoxy-3-pyridin-3-ylphenyl]ethenyl]phenyl]methanesulfonamide?
N-[4-[2-[5-(2,4-dioxopyrimidin-1-yl)-2-methoxy-3-pyridin-3-ylphenyl]ethenyl]phenyl]methanesulfonamide has a molecular weight of 490.54 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[5-(2,4-dioxopyrimidin-1-yl)-2-methoxy-3-pyridin-3-ylphenyl]ethenyl]phenyl]methanesulfonamide is sourced from PubChem (CID 67066478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).