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

C22H25N7O4S2 — CID 134542229

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

(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (PubChem CID 134542229) has the molecular formula C22H25N7O4S2 and a molecular weight of 515.62 g/mol. Its IUPAC name is (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide.

Molecular Properties

• Compound Name: (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
• PubChem CID: 134542229
• Molecular Formula: C22H25N7O4S2
• Molecular Weight: 515.62 g/mol
• Exact Mass: 515.14
• IUPAC Name: (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
• SMILES: COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)Cc2ncc(C)cn2)nnc1-c1nc(C)cs1
• InChI: InChI=1S/C22H25N7O4S2/c1-13-10-23-18(24-11-13)9-15(3)35(30,31)28-22-27-26-20(21-25-14(2)12-34-21)29(22)19-16(32-4)7-6-8-17(19)33-5/h6-8,10-12,15H,9H2,1-5H3,(H,27,28)/t15-/m0/s1
• InChIKey: HFYNSGFUQXGFKH-HNNXBMFYSA-N
• XLogP: 3.19
• TPSA: 134.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.62
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (CID 134542229) is (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide.

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

The canonical SMILES for (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)Cc2ncc(C)cn2)nnc1-c1nc(C)cs1.

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

The InChIKey is HFYNSGFUQXGFKH-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25N7O4S2/c1-13-10-23-18(24-11-13)9-15(3)35(30,31)28-22-27-26-20(21-25-14(2)12-34-21)29(22)19-16(32-4)7-6-8-17(19)33-5/h6-8,10-12,15H,9H2,1-5H3,(H,27,28)/t15-/m0/s1.

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

(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide has a molecular weight of 515.62 g/mol, XLogP of 3.19, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is sourced from PubChem (CID 134542229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).