(1R,2S)-1-(5-bromo-6-methyl-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide

C24H25BrN6O5S — CID 122702146

About (1R,2S)-1-(5-bromo-6-methyl-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide

(1R,2S)-1-(5-bromo-6-methyl-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide (PubChem CID 122702146) has the molecular formula C24H25BrN6O5S and a molecular weight of 589.47 g/mol. Its IUPAC name is (1R,2S)-1-(5-bromo-6-methyl-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide.

Molecular Properties

• Compound Name: (1R,2S)-1-(5-bromo-6-methyl-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide
• PubChem CID: 122702146
• Molecular Formula: C24H25BrN6O5S
• Molecular Weight: 589.47 g/mol
• Exact Mass: 588.08
• IUPAC Name: (1R,2S)-1-(5-bromo-6-methyl-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide
• SMILES: COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](O)c2ccc(Br)c(C)n2)nnc1-c1cccnc1
• InChI: InChI=1S/C24H25BrN6O5S/c1-14-17(25)10-11-18(27-14)22(32)15(2)37(33,34)30-24-29-28-23(16-7-6-12-26-13-16)31(24)21-19(35-3)8-5-9-20(21)36-4/h5-13,15,22,32H,1-4H3,(H,29,30)/t15-,22-/m0/s1
• InChIKey: SXPKKOMSYDPPKA-NYHFZMIOSA-N
• XLogP: 3.68
• TPSA: 141.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.47
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(5-bromo-6-methyl-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide?

The IUPAC name of (1R,2S)-1-(5-bromo-6-methyl-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide (CID 122702146) is (1R,2S)-1-(5-bromo-6-methyl-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide.

What is the SMILES notation for (1R,2S)-1-(5-bromo-6-methyl-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide?

The canonical SMILES for (1R,2S)-1-(5-bromo-6-methyl-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](O)c2ccc(Br)c(C)n2)nnc1-c1cccnc1.

What is the InChIKey of (1R,2S)-1-(5-bromo-6-methyl-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide?

The InChIKey is SXPKKOMSYDPPKA-NYHFZMIOSA-N. The full InChI is InChI=1S/C24H25BrN6O5S/c1-14-17(25)10-11-18(27-14)22(32)15(2)37(33,34)30-24-29-28-23(16-7-6-12-26-13-16)31(24)21-19(35-3)8-5-9-20(21)36-4/h5-13,15,22,32H,1-4H3,(H,29,30)/t15-,22-/m0/s1.

What are the key properties of (1R,2S)-1-(5-bromo-6-methyl-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide?

(1R,2S)-1-(5-bromo-6-methyl-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide has a molecular weight of 589.47 g/mol, XLogP of 3.68, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-1-(5-bromo-6-methyl-2-pyridinyl)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide is sourced from PubChem (CID 122702146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).