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

C23H26N8O5S — CID 134541804

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

(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (PubChem CID 134541804) has the molecular formula C23H26N8O5S and a molecular weight of 526.58 g/mol. Its IUPAC name is (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-pyrazin-2-yl-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-pyrazin-2-yl-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
• PubChem CID: 134541804
• Molecular Formula: C23H26N8O5S
• Molecular Weight: 526.58 g/mol
• Exact Mass: 526.17
• IUPAC Name: (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-pyrazin-2-yl-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-c1cnccn1
• InChI: InChI=1S/C23H26N8O5S/c1-14-11-26-21(27-12-14)20(36-5)15(2)37(32,33)30-23-29-28-22(16-13-24-9-10-25-16)31(23)19-17(34-3)7-6-8-18(19)35-4/h6-13,15,20H,1-5H3,(H,29,30)/t15-,20-/m0/s1
• InChIKey: MLOACYWVRQNKEZ-YWZLYKJASA-N
• XLogP: 2.36
• TPSA: 156.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.58
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-pyrazin-2-yl-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-pyrazin-2-yl-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (CID 134541804) is (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-pyrazin-2-yl-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-pyrazin-2-yl-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-pyrazin-2-yl-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-c1cnccn1.

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

The InChIKey is MLOACYWVRQNKEZ-YWZLYKJASA-N. The full InChI is InChI=1S/C23H26N8O5S/c1-14-11-26-21(27-12-14)20(36-5)15(2)37(32,33)30-23-29-28-22(16-13-24-9-10-25-16)31(23)19-17(34-3)7-6-8-18(19)35-4/h6-13,15,20H,1-5H3,(H,29,30)/t15-,20-/m0/s1.

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

(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide has a molecular weight of 526.58 g/mol, XLogP of 2.36, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is sourced from PubChem (CID 134541804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).