(1R,2S)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide

C24H28N8O6S — CID 134523023

About (1R,2S)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide

(1R,2S)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (PubChem CID 134523023) has the molecular formula C24H28N8O6S and a molecular weight of 556.61 g/mol. Its IUPAC name is (1R,2S)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide.

Molecular Properties

• Compound Name: (1R,2S)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
• PubChem CID: 134523023
• Molecular Formula: C24H28N8O6S
• Molecular Weight: 556.61 g/mol
• Exact Mass: 556.19
• IUPAC Name: (1R,2S)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
• SMILES: COc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](OC)c3ncc(C)cn3)n2-c2c(OC)ncnc2OC)c1
• InChI: InChI=1S/C24H28N8O6S/c1-14-11-25-20(26-12-14)19(36-4)15(2)39(33,34)31-24-30-29-21(16-8-7-9-17(10-16)35-3)32(24)18-22(37-5)27-13-28-23(18)38-6/h7-13,15,19H,1-6H3,(H,30,31)/t15-,19-/m0/s1
• InChIKey: JZDVSROAEATUBW-KXBFYZLASA-N
• XLogP: 2.37
• TPSA: 165.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.61
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?

The IUPAC name of (1R,2S)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (CID 134523023) is (1R,2S)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide.

What is the SMILES notation for (1R,2S)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?

The canonical SMILES for (1R,2S)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is COc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](OC)c3ncc(C)cn3)n2-c2c(OC)ncnc2OC)c1.

What is the InChIKey of (1R,2S)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?

The InChIKey is JZDVSROAEATUBW-KXBFYZLASA-N. The full InChI is InChI=1S/C24H28N8O6S/c1-14-11-25-20(26-12-14)19(36-4)15(2)39(33,34)31-24-30-29-21(16-8-7-9-17(10-16)35-3)32(24)18-22(37-5)27-13-28-23(18)38-6/h7-13,15,19H,1-6H3,(H,30,31)/t15-,19-/m0/s1.

What are the key properties of (1R,2S)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?

(1R,2S)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide has a molecular weight of 556.61 g/mol, XLogP of 2.37, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is sourced from PubChem (CID 134523023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).