N-[6-[3-bromo-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]methanesulfonamide

C22H18BrN3O5S — CID 25235035

About N-[6-[3-bromo-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]methanesulfonamide

N-[6-[3-bromo-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]methanesulfonamide (PubChem CID 25235035) has the molecular formula C22H18BrN3O5S and a molecular weight of 516.37 g/mol. Its IUPAC name is N-[6-[3-bromo-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[6-[3-bromo-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]methanesulfonamide
• PubChem CID: 25235035
• Molecular Formula: C22H18BrN3O5S
• Molecular Weight: 516.37 g/mol
• Exact Mass: 515.02
• IUPAC Name: N-[6-[3-bromo-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]methanesulfonamide
• SMILES: COc1c(Br)cc(-n2ccc(=O)[nH]c2=O)cc1-c1ccc2cc(NS(C)(=O)=O)ccc2c1
• InChI: InChI=1S/C22H18BrN3O5S/c1-31-21-18(11-17(12-19(21)23)26-8-7-20(27)24-22(26)28)15-4-3-14-10-16(25-32(2,29)30)6-5-13(14)9-15/h3-12,25H,1-2H3,(H,24,27,28)
• InChIKey: DONIOQPZCANINF-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 110.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.37
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[6-[3-bromo-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]methanesulfonamide?

The IUPAC name of N-[6-[3-bromo-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]methanesulfonamide (CID 25235035) is N-[6-[3-bromo-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]methanesulfonamide.

What is the SMILES notation for N-[6-[3-bromo-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]methanesulfonamide?

The canonical SMILES for N-[6-[3-bromo-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]methanesulfonamide is COc1c(Br)cc(-n2ccc(=O)[nH]c2=O)cc1-c1ccc2cc(NS(C)(=O)=O)ccc2c1.

What is the InChIKey of N-[6-[3-bromo-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]methanesulfonamide?

The InChIKey is DONIOQPZCANINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3O5S/c1-31-21-18(11-17(12-19(21)23)26-8-7-20(27)24-22(26)28)15-4-3-14-10-16(25-32(2,29)30)6-5-13(14)9-15/h3-12,25H,1-2H3,(H,24,27,28).

What are the key properties of N-[6-[3-bromo-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]methanesulfonamide?

N-[6-[3-bromo-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]methanesulfonamide has a molecular weight of 516.37 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[3-bromo-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]methanesulfonamide is sourced from PubChem (CID 25235035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).