2-[2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]-5-(methanesulfonamido)benzamide

C25H28N4O6S — CID 67066553

IUPAC2-[2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]-5-(methanesulfonamido)benzamide
SMILESCOc1c(C=Cc2ccc(NS(C)(=O)=O)cc2C(N)=O)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C25H28N4O6S/c1-25(2,3)20-14-18(29-11-10-21(30)27-24(29)32)12-16(22(20)35-4)7-6-15-8-9-17(28-36(5,33)34)13-19(15)23(26)31/h6-14,28H,1-5H3,(H2,26,31)(H,27,30,32)
InChIKeyLOXYJRGWZOQFKX-UHFFFAOYSA-N
MW512.59 g/mol
LogP2.47
Rot. Bonds7

About 2-[2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]-5-(methanesulfonamido)benzamide

2-[2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]-5-(methanesulfonamido)benzamide (PubChem CID 67066553) has the molecular formula C25H28N4O6S and a molecular weight of 512.59 g/mol. Its IUPAC name is 2-[2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]-5-(methanesulfonamido)benzamide.

Molecular Properties

Compound Name2-[2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]-5-(methanesulfonamido)benzamide
PubChem CID67066553
Molecular FormulaC25H28N4O6S
Molecular Weight512.59 g/mol
Exact Mass512.17
IUPAC Name2-[2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]-5-(methanesulfonamido)benzamide
SMILESCOc1c(C=Cc2ccc(NS(C)(=O)=O)cc2C(N)=O)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C25H28N4O6S/c1-25(2,3)20-14-18(29-11-10-21(30)27-24(29)32)12-16(22(20)35-4)7-6-15-8-9-17(28-36(5,33)34)13-19(15)23(26)31/h6-14,28H,1-5H3,(H2,26,31)(H,27,30,32)
InChIKeyLOXYJRGWZOQFKX-UHFFFAOYSA-N
XLogP2.47
TPSA153.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.59
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-[2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]-3-(1,3-oxazol-2-yl)phenyl]methanesulfonamide
CID 67066518
methyl 2-[2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]-5-nitrobenzoate
CID 67066448
1-[3-tert-butyl-4-methoxy-5-(2-phenylethenyl)phenyl]pyrimidine-2,4-dione
CID 67066424
N-[4-[(E)-2-[3-tert-butyl-2-chloro-5-(2,4-dioxopyrimidin-1-yl)phenyl]ethenyl]phenyl]methanesulfonamide
CID 25234726
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
methyl 2-[(E)-2-[3-tert-butyl-2-methoxy-5-(6-methoxy-2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)benzoate
CID 67287587
1-[3-tert-butyl-4-methoxy-5-[2-(4-nitrophenyl)ethenyl]phenyl]pyrimidine-2,4-dione
CID 67066440
N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxopyrazin-1-yl)phenyl]ethenyl]-3-(methoxymethyl)phenyl]methanesulfonamide
CID 67280263
N-[4-[2-[5-(2,4-dioxopyrimidin-1-yl)-2-methoxy-3-pyridin-3-ylphenyl]ethenyl]phenyl]methanesulfonamide
CID 67066478
N-[4-[(E)-2-[5-(2,4-dioxopyrimidin-1-yl)-3-(furan-2-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide
CID 25234720

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]-5-(methanesulfonamido)benzamide?
The IUPAC name of 2-[2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]-5-(methanesulfonamido)benzamide (CID 67066553) is 2-[2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]-5-(methanesulfonamido)benzamide.
What is the SMILES notation for 2-[2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]-5-(methanesulfonamido)benzamide?
The canonical SMILES for 2-[2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]-5-(methanesulfonamido)benzamide is COc1c(C=Cc2ccc(NS(C)(=O)=O)cc2C(N)=O)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C.
What is the InChIKey of 2-[2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]-5-(methanesulfonamido)benzamide?
The InChIKey is LOXYJRGWZOQFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O6S/c1-25(2,3)20-14-18(29-11-10-21(30)27-24(29)32)12-16(22(20)35-4)7-6-15-8-9-17(28-36(5,33)34)13-19(15)23(26)31/h6-14,28H,1-5H3,(H2,26,31)(H,27,30,32).
What are the key properties of 2-[2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]-5-(methanesulfonamido)benzamide?
2-[2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]-5-(methanesulfonamido)benzamide has a molecular weight of 512.59 g/mol, XLogP of 2.47, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]-5-(methanesulfonamido)benzamide is sourced from PubChem (CID 67066553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).