N-[2-[(1S)-5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-2,3-dihydro-1H-inden-1-yl]propan-2-yl]methanesulfonamide

C28H35N3O5S — CID 25234442

About N-[2-[(1S)-5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-2,3-dihydro-1H-inden-1-yl]propan-2-yl]methanesulfonamide

N-[2-[(1S)-5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-2,3-dihydro-1H-inden-1-yl]propan-2-yl]methanesulfonamide (PubChem CID 25234442) has the molecular formula C28H35N3O5S and a molecular weight of 525.67 g/mol. Its IUPAC name is N-[2-[(1S)-5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-2,3-dihydro-1H-inden-1-yl]propan-2-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[(1S)-5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-2,3-dihydro-1H-inden-1-yl]propan-2-yl]methanesulfonamide
• PubChem CID: 25234442
• Molecular Formula: C28H35N3O5S
• Molecular Weight: 525.67 g/mol
• Exact Mass: 525.23
• IUPAC Name: N-[2-[(1S)-5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-2,3-dihydro-1H-inden-1-yl]propan-2-yl]methanesulfonamide
• SMILES: COc1c(-c2ccc3c(c2)CC[C@@H]3C(C)(C)NS(C)(=O)=O)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C
• InChI: InChI=1S/C28H35N3O5S/c1-27(2,3)23-16-19(31-13-12-24(32)29-26(31)33)15-21(25(23)36-6)18-8-10-20-17(14-18)9-11-22(20)28(4,5)30-37(7,34)35/h8,10,12-16,22,30H,9,11H2,1-7H3,(H,29,32,33)/t22-/m0/s1
• InChIKey: OIOOUZKXUXQCIF-QFIPXVFZSA-N
• XLogP: 3.86
• TPSA: 110.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.67
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S)-5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-2,3-dihydro-1H-inden-1-yl]propan-2-yl]methanesulfonamide?

The IUPAC name of N-[2-[(1S)-5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-2,3-dihydro-1H-inden-1-yl]propan-2-yl]methanesulfonamide (CID 25234442) is N-[2-[(1S)-5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-2,3-dihydro-1H-inden-1-yl]propan-2-yl]methanesulfonamide.

What is the SMILES notation for N-[2-[(1S)-5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-2,3-dihydro-1H-inden-1-yl]propan-2-yl]methanesulfonamide?

The canonical SMILES for N-[2-[(1S)-5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-2,3-dihydro-1H-inden-1-yl]propan-2-yl]methanesulfonamide is COc1c(-c2ccc3c(c2)CC[C@@H]3C(C)(C)NS(C)(=O)=O)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C.

What is the InChIKey of N-[2-[(1S)-5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-2,3-dihydro-1H-inden-1-yl]propan-2-yl]methanesulfonamide?

The InChIKey is OIOOUZKXUXQCIF-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H35N3O5S/c1-27(2,3)23-16-19(31-13-12-24(32)29-26(31)33)15-21(25(23)36-6)18-8-10-20-17(14-18)9-11-22(20)28(4,5)30-37(7,34)35/h8,10,12-16,22,30H,9,11H2,1-7H3,(H,29,32,33)/t22-/m0/s1.

What are the key properties of N-[2-[(1S)-5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-2,3-dihydro-1H-inden-1-yl]propan-2-yl]methanesulfonamide?

N-[2-[(1S)-5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-2,3-dihydro-1H-inden-1-yl]propan-2-yl]methanesulfonamide has a molecular weight of 525.67 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(1S)-5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-2,3-dihydro-1H-inden-1-yl]propan-2-yl]methanesulfonamide is sourced from PubChem (CID 25234442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).