N-[4-[2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]-3-(1,3-oxazol-2-yl)phenyl]methanesulfonamide

C27H28N4O6S — CID 67066518

About N-[4-[2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]-3-(1,3-oxazol-2-yl)phenyl]methanesulfonamide

N-[4-[2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]-3-(1,3-oxazol-2-yl)phenyl]methanesulfonamide (PubChem CID 67066518) has the molecular formula C27H28N4O6S and a molecular weight of 536.61 g/mol. Its IUPAC name is N-[4-[2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]-3-(1,3-oxazol-2-yl)phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]-3-(1,3-oxazol-2-yl)phenyl]methanesulfonamide
• PubChem CID: 67066518
• Molecular Formula: C27H28N4O6S
• Molecular Weight: 536.61 g/mol
• Exact Mass: 536.17
• IUPAC Name: N-[4-[2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]-3-(1,3-oxazol-2-yl)phenyl]methanesulfonamide
• SMILES: COc1c(C=Cc2ccc(NS(C)(=O)=O)cc2-c2ncco2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C
• InChI: InChI=1S/C27H28N4O6S/c1-27(2,3)22-16-20(31-12-10-23(32)29-26(31)33)14-18(24(22)36-4)7-6-17-8-9-19(30-38(5,34)35)15-21(17)25-28-11-13-37-25/h6-16,30H,1-5H3,(H,29,32,33)
• InChIKey: HMSDQYZFQDWDAH-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 136.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.61
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]-3-(1,3-oxazol-2-yl)phenyl]methanesulfonamide?

The IUPAC name of 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) is N-[4-[2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]-3-(1,3-oxazol-2-yl)phenyl]methanesulfonamide.

What is the SMILES notation for N-[4-[2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]-3-(1,3-oxazol-2-yl)phenyl]methanesulfonamide?

The canonical SMILES for N-[4-[2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]-3-(1,3-oxazol-2-yl)phenyl]methanesulfonamide is COc1c(C=Cc2ccc(NS(C)(=O)=O)cc2-c2ncco2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C.

What is the InChIKey of N-[4-[2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]-3-(1,3-oxazol-2-yl)phenyl]methanesulfonamide?

The InChIKey is HMSDQYZFQDWDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O6S/c1-27(2,3)22-16-20(31-12-10-23(32)29-26(31)33)14-18(24(22)36-4)7-6-17-8-9-19(30-38(5,34)35)15-21(17)25-28-11-13-37-25/h6-16,30H,1-5H3,(H,29,32,33).

What are the key properties of N-[4-[2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]-3-(1,3-oxazol-2-yl)phenyl]methanesulfonamide?

N-[4-[2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]-3-(1,3-oxazol-2-yl)phenyl]methanesulfonamide has a molecular weight of 536.61 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]-3-(1,3-oxazol-2-yl)phenyl]methanesulfonamide is sourced from PubChem (CID 67066518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).