(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1H-indazol-7-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide

C26H28N8O5S — CID 139505964

About (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1H-indazol-7-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-(1H-indazol-7-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (PubChem CID 139505964) has the molecular formula C26H28N8O5S and a molecular weight of 564.63 g/mol. Its IUPAC name is (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1H-indazol-7-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-(1H-indazol-7-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
• PubChem CID: 139505964
• Molecular Formula: C26H28N8O5S
• Molecular Weight: 564.63 g/mol
• Exact Mass: 564.19
• IUPAC Name: (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1H-indazol-7-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-c1cccc2cn[nH]c12
• InChI: InChI=1S/C26H28N8O5S/c1-15-12-27-24(28-13-15)23(39-5)16(2)40(35,36)33-26-32-31-25(18-9-6-8-17-14-29-30-21(17)18)34(26)22-19(37-3)10-7-11-20(22)38-4/h6-14,16,23H,1-5H3,(H,29,30)(H,32,33)/t16-,23-/m0/s1
• InChIKey: YWPCPBQCZCABCK-HJPURHCSSA-N
• XLogP: 3.44
• TPSA: 159.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.63
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1H-indazol-7-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-(1H-indazol-7-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (CID 139505964) is (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1H-indazol-7-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-(1H-indazol-7-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-(1H-indazol-7-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-c1cccc2cn[nH]c12.

What is the InChIKey of (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1H-indazol-7-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?

The InChIKey is YWPCPBQCZCABCK-HJPURHCSSA-N. The full InChI is InChI=1S/C26H28N8O5S/c1-15-12-27-24(28-13-15)23(39-5)16(2)40(35,36)33-26-32-31-25(18-9-6-8-17-14-29-30-21(17)18)34(26)22-19(37-3)10-7-11-20(22)38-4/h6-14,16,23H,1-5H3,(H,29,30)(H,32,33)/t16-,23-/m0/s1.

What are the key properties of (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1H-indazol-7-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-(1H-indazol-7-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide has a molecular weight of 564.63 g/mol, XLogP of 3.44, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1H-indazol-7-yl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is sourced from PubChem (CID 139505964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).