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

C24H28N4O5S — CID 68520207

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

N-[2-[3-tert-butyl-5-(2,4-dioxo-1H-pyrimidin-3-yl)-2-methoxyphenyl]-1,3-dihydroisoindol-5-yl]methanesulfonamide (PubChem CID 68520207) has the molecular formula C24H28N4O5S and a molecular weight of 484.58 g/mol. Its IUPAC name is N-[2-[3-tert-butyl-5-(2,4-dioxo-1H-pyrimidin-3-yl)-2-methoxyphenyl]-1,3-dihydroisoindol-5-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[3-tert-butyl-5-(2,4-dioxo-1H-pyrimidin-3-yl)-2-methoxyphenyl]-1,3-dihydroisoindol-5-yl]methanesulfonamide
• PubChem CID: 68520207
• Molecular Formula: C24H28N4O5S
• Molecular Weight: 484.58 g/mol
• Exact Mass: 484.18
• IUPAC Name: N-[2-[3-tert-butyl-5-(2,4-dioxo-1H-pyrimidin-3-yl)-2-methoxyphenyl]-1,3-dihydroisoindol-5-yl]methanesulfonamide
• SMILES: COc1c(N2Cc3ccc(NS(C)(=O)=O)cc3C2)cc(-n2c(=O)cc[nH]c2=O)cc1C(C)(C)C
• InChI: InChI=1S/C24H28N4O5S/c1-24(2,3)19-11-18(28-21(29)8-9-25-23(28)30)12-20(22(19)33-4)27-13-15-6-7-17(10-16(15)14-27)26-34(5,31)32/h6-12,26H,13-14H2,1-5H3,(H,25,30)
• InChIKey: OCNXZJNERWGGLQ-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 113.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.58
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-tert-butyl-5-(2,4-dioxo-1H-pyrimidin-3-yl)-2-methoxyphenyl]-1,3-dihydroisoindol-5-yl]methanesulfonamide?

The IUPAC name of N-[2-[3-tert-butyl-5-(2,4-dioxo-1H-pyrimidin-3-yl)-2-methoxyphenyl]-1,3-dihydroisoindol-5-yl]methanesulfonamide (CID 68520207) is N-[2-[3-tert-butyl-5-(2,4-dioxo-1H-pyrimidin-3-yl)-2-methoxyphenyl]-1,3-dihydroisoindol-5-yl]methanesulfonamide.

What is the SMILES notation for N-[2-[3-tert-butyl-5-(2,4-dioxo-1H-pyrimidin-3-yl)-2-methoxyphenyl]-1,3-dihydroisoindol-5-yl]methanesulfonamide?

The canonical SMILES for N-[2-[3-tert-butyl-5-(2,4-dioxo-1H-pyrimidin-3-yl)-2-methoxyphenyl]-1,3-dihydroisoindol-5-yl]methanesulfonamide is COc1c(N2Cc3ccc(NS(C)(=O)=O)cc3C2)cc(-n2c(=O)cc[nH]c2=O)cc1C(C)(C)C.

What is the InChIKey of N-[2-[3-tert-butyl-5-(2,4-dioxo-1H-pyrimidin-3-yl)-2-methoxyphenyl]-1,3-dihydroisoindol-5-yl]methanesulfonamide?

The InChIKey is OCNXZJNERWGGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O5S/c1-24(2,3)19-11-18(28-21(29)8-9-25-23(28)30)12-20(22(19)33-4)27-13-15-6-7-17(10-16(15)14-27)26-34(5,31)32/h6-12,26H,13-14H2,1-5H3,(H,25,30).

What are the key properties of N-[2-[3-tert-butyl-5-(2,4-dioxo-1H-pyrimidin-3-yl)-2-methoxyphenyl]-1,3-dihydroisoindol-5-yl]methanesulfonamide?

N-[2-[3-tert-butyl-5-(2,4-dioxo-1H-pyrimidin-3-yl)-2-methoxyphenyl]-1,3-dihydroisoindol-5-yl]methanesulfonamide has a molecular weight of 484.58 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-tert-butyl-5-(2,4-dioxo-1H-pyrimidin-3-yl)-2-methoxyphenyl]-1,3-dihydroisoindol-5-yl]methanesulfonamide is sourced from PubChem (CID 68520207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).