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

C23H28N8O6S — CID 134541064

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

(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide (PubChem CID 134541064) has the molecular formula C23H28N8O6S and a molecular weight of 544.59 g/mol. Its IUPAC name is (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide.

Molecular Properties

• Compound Name: (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide
• PubChem CID: 134541064
• Molecular Formula: C23H28N8O6S
• Molecular Weight: 544.59 g/mol
• Exact Mass: 544.19
• IUPAC Name: (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide
• SMILES: COc1cnc([C@@H](OC)[C@H](C)S(=O)(=O)Nc2nnc(-c3ccn(C)n3)n2-c2c(OC)cccc2OC)cn1
• InChI: InChI=1S/C23H28N8O6S/c1-14(21(37-6)16-12-25-19(36-5)13-24-16)38(32,33)29-23-27-26-22(15-10-11-30(2)28-15)31(23)20-17(34-3)8-7-9-18(20)35-4/h7-14,21H,1-6H3,(H,27,29)/t14-,21-/m0/s1
• InChIKey: AUEQXZBGVKCDPU-QKKBWIMNSA-N
• XLogP: 2.00
• TPSA: 157.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.59
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide (CID 134541064) is (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide.

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

The canonical SMILES for (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide is COc1cnc([C@@H](OC)[C@H](C)S(=O)(=O)Nc2nnc(-c3ccn(C)n3)n2-c2c(OC)cccc2OC)cn1.

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

The InChIKey is AUEQXZBGVKCDPU-QKKBWIMNSA-N. The full InChI is InChI=1S/C23H28N8O6S/c1-14(21(37-6)16-12-25-19(36-5)13-24-16)38(32,33)29-23-27-26-22(15-10-11-30(2)28-15)31(23)20-17(34-3)8-7-9-18(20)35-4/h7-14,21H,1-6H3,(H,27,29)/t14-,21-/m0/s1.

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

(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide has a molecular weight of 544.59 g/mol, XLogP of 2.00, 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-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide is sourced from PubChem (CID 134541064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).