(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-phosphanylpyrimidin-2-yl)propane-2-sulfonamide

C20H23N8O5PS — CID 155197347

About (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-phosphanylpyrimidin-2-yl)propane-2-sulfonamide

(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-phosphanylpyrimidin-2-yl)propane-2-sulfonamide (PubChem CID 155197347) has the molecular formula C20H23N8O5PS and a molecular weight of 518.50 g/mol. Its IUPAC name is (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-phosphanylpyrimidin-2-yl)propane-2-sulfonamide.

Molecular Properties

• Compound Name: (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-phosphanylpyrimidin-2-yl)propane-2-sulfonamide
• PubChem CID: 155197347
• Molecular Formula: C20H23N8O5PS
• Molecular Weight: 518.50 g/mol
• Exact Mass: 518.12
• IUPAC Name: (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-phosphanylpyrimidin-2-yl)propane-2-sulfonamide
• SMILES: COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)Cc2ncc(P)cn2)nnc1-c1nnc(C)o1
• InChI: InChI=1S/C20H23N8O5PS/c1-11(8-16-21-9-13(34)10-22-16)35(29,30)27-20-26-24-18(19-25-23-12(2)33-19)28(20)17-14(31-3)6-5-7-15(17)32-4/h5-7,9-11H,8,34H2,1-4H3,(H,26,27)/t11-/m0/s1
• InChIKey: GKFQFEOZESOZAP-NSHDSACASA-N
• XLogP: 1.31
• TPSA: 160.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.50
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-phosphanylpyrimidin-2-yl)propane-2-sulfonamide?

The IUPAC name of (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-phosphanylpyrimidin-2-yl)propane-2-sulfonamide (CID 155197347) is (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-phosphanylpyrimidin-2-yl)propane-2-sulfonamide.

What is the SMILES notation for (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-phosphanylpyrimidin-2-yl)propane-2-sulfonamide?

The canonical SMILES for (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-phosphanylpyrimidin-2-yl)propane-2-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)Cc2ncc(P)cn2)nnc1-c1nnc(C)o1.

What is the InChIKey of (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-phosphanylpyrimidin-2-yl)propane-2-sulfonamide?

The InChIKey is GKFQFEOZESOZAP-NSHDSACASA-N. The full InChI is InChI=1S/C20H23N8O5PS/c1-11(8-16-21-9-13(34)10-22-16)35(29,30)27-20-26-24-18(19-25-23-12(2)33-19)28(20)17-14(31-3)6-5-7-15(17)32-4/h5-7,9-11H,8,34H2,1-4H3,(H,26,27)/t11-/m0/s1.

What are the key properties of (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-phosphanylpyrimidin-2-yl)propane-2-sulfonamide?

(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-phosphanylpyrimidin-2-yl)propane-2-sulfonamide has a molecular weight of 518.50 g/mol, XLogP of 1.31, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-phosphanylpyrimidin-2-yl)propane-2-sulfonamide is sourced from PubChem (CID 155197347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).