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

C25H28N6O5S — CID 134522728

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

(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (PubChem CID 134522728) has the molecular formula C25H28N6O5S and a molecular weight of 524.60 g/mol. Its IUPAC name is (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide.

Molecular Properties

• Compound Name: (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
• PubChem CID: 134522728
• Molecular Formula: C25H28N6O5S
• Molecular Weight: 524.60 g/mol
• Exact Mass: 524.18
• IUPAC Name: (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
• SMILES: COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(C)cn2)nnc1-c1ccccc1
• InChI: InChI=1S/C25H28N6O5S/c1-16-14-26-23(27-15-16)22(36-5)17(2)37(32,33)30-25-29-28-24(18-10-7-6-8-11-18)31(25)21-19(34-3)12-9-13-20(21)35-4/h6-15,17,22H,1-5H3,(H,29,30)/t17-,22-/m0/s1
• InChIKey: WNHSWRUTWFDQMH-JTSKRJEESA-N
• XLogP: 3.57
• TPSA: 130.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.60
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (CID 134522728) is (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-phenyl-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-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?

The canonical SMILES for (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(C)cn2)nnc1-c1ccccc1.

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

The InChIKey is WNHSWRUTWFDQMH-JTSKRJEESA-N. The full InChI is InChI=1S/C25H28N6O5S/c1-16-14-26-23(27-15-16)22(36-5)17(2)37(32,33)30-25-29-28-24(18-10-7-6-8-11-18)31(25)21-19(34-3)12-9-13-20(21)35-4/h6-15,17,22H,1-5H3,(H,29,30)/t17-,22-/m0/s1.

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

(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide has a molecular weight of 524.60 g/mol, XLogP of 3.57, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is sourced from PubChem (CID 134522728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).