N-[[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-1-methyl-2,3-dihydroinden-1-yl]methyl]methanesulfonamide

C27H33N3O5S — CID 25234444

About N-[[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-1-methyl-2,3-dihydroinden-1-yl]methyl]methanesulfonamide

N-[[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-1-methyl-2,3-dihydroinden-1-yl]methyl]methanesulfonamide (PubChem CID 25234444) has the molecular formula C27H33N3O5S and a molecular weight of 511.64 g/mol. Its IUPAC name is N-[[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-1-methyl-2,3-dihydroinden-1-yl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-1-methyl-2,3-dihydroinden-1-yl]methyl]methanesulfonamide
• PubChem CID: 25234444
• Molecular Formula: C27H33N3O5S
• Molecular Weight: 511.64 g/mol
• Exact Mass: 511.21
• IUPAC Name: N-[[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-1-methyl-2,3-dihydroinden-1-yl]methyl]methanesulfonamide
• SMILES: COc1c(-c2ccc3c(c2)CCC3(C)CNS(C)(=O)=O)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C
• InChI: InChI=1S/C27H33N3O5S/c1-26(2,3)22-15-19(30-12-10-23(31)29-25(30)32)14-20(24(22)35-5)17-7-8-21-18(13-17)9-11-27(21,4)16-28-36(6,33)34/h7-8,10,12-15,28H,9,11,16H2,1-6H3,(H,29,31,32)
• InChIKey: SNZYDZSZLNFANX-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 110.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.64
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-1-methyl-2,3-dihydroinden-1-yl]methyl]methanesulfonamide (CID 25234444) is N-[[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-1-methyl-2,3-dihydroinden-1-yl]methyl]methanesulfonamide.

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

The canonical SMILES for N-[[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-1-methyl-2,3-dihydroinden-1-yl]methyl]methanesulfonamide is COc1c(-c2ccc3c(c2)CCC3(C)CNS(C)(=O)=O)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C.

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

The InChIKey is SNZYDZSZLNFANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5S/c1-26(2,3)22-15-19(30-12-10-23(31)29-25(30)32)14-20(24(22)35-5)17-7-8-21-18(13-17)9-11-27(21,4)16-28-36(6,33)34/h7-8,10,12-15,28H,9,11,16H2,1-6H3,(H,29,31,32).

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

N-[[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-1-methyl-2,3-dihydroinden-1-yl]methyl]methanesulfonamide has a molecular weight of 511.64 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-1-methyl-2,3-dihydroinden-1-yl]methyl]methanesulfonamide is sourced from PubChem (CID 25234444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).