(1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-hydroxy-1-imidazo[1,2-a]pyridin-2-ylpropane-2-sulfonamide

C25H25N7O5S — CID 122701564

About (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-hydroxy-1-imidazo[1,2-a]pyridin-2-ylpropane-2-sulfonamide

(1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-hydroxy-1-imidazo[1,2-a]pyridin-2-ylpropane-2-sulfonamide (PubChem CID 122701564) has the molecular formula C25H25N7O5S and a molecular weight of 535.59 g/mol. Its IUPAC name is (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-hydroxy-1-imidazo[1,2-a]pyridin-2-ylpropane-2-sulfonamide.

Molecular Properties

• Compound Name: (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-hydroxy-1-imidazo[1,2-a]pyridin-2-ylpropane-2-sulfonamide
• PubChem CID: 122701564
• Molecular Formula: C25H25N7O5S
• Molecular Weight: 535.59 g/mol
• Exact Mass: 535.16
• IUPAC Name: (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-hydroxy-1-imidazo[1,2-a]pyridin-2-ylpropane-2-sulfonamide
• SMILES: COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@H](C)[C@@H](O)c2cn3ccccc3n2)nnc1-c1cccnc1
• InChI: InChI=1S/C25H25N7O5S/c1-16(23(33)18-15-31-13-5-4-11-21(31)27-18)38(34,35)30-25-29-28-24(17-8-7-12-26-14-17)32(25)22-19(36-2)9-6-10-20(22)37-3/h4-16,23,33H,1-3H3,(H,29,30)/t16-,23-/m1/s1
• InChIKey: FQWGWMUEBPWUSX-WAIKUNEKSA-N
• XLogP: 2.86
• TPSA: 145.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.59
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-hydroxy-1-imidazo[1,2-a]pyridin-2-ylpropane-2-sulfonamide?

The IUPAC name of (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-hydroxy-1-imidazo[1,2-a]pyridin-2-ylpropane-2-sulfonamide (CID 122701564) is (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-hydroxy-1-imidazo[1,2-a]pyridin-2-ylpropane-2-sulfonamide.

What is the SMILES notation for (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-hydroxy-1-imidazo[1,2-a]pyridin-2-ylpropane-2-sulfonamide?

The canonical SMILES for (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-hydroxy-1-imidazo[1,2-a]pyridin-2-ylpropane-2-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@H](C)[C@@H](O)c2cn3ccccc3n2)nnc1-c1cccnc1.

What is the InChIKey of (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-hydroxy-1-imidazo[1,2-a]pyridin-2-ylpropane-2-sulfonamide?

The InChIKey is FQWGWMUEBPWUSX-WAIKUNEKSA-N. The full InChI is InChI=1S/C25H25N7O5S/c1-16(23(33)18-15-31-13-5-4-11-21(31)27-18)38(34,35)30-25-29-28-24(17-8-7-12-26-14-17)32(25)22-19(36-2)9-6-10-20(22)37-3/h4-16,23,33H,1-3H3,(H,29,30)/t16-,23-/m1/s1.

What are the key properties of (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-hydroxy-1-imidazo[1,2-a]pyridin-2-ylpropane-2-sulfonamide?

(1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-hydroxy-1-imidazo[1,2-a]pyridin-2-ylpropane-2-sulfonamide has a molecular weight of 535.59 g/mol, XLogP of 2.86, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-hydroxy-1-imidazo[1,2-a]pyridin-2-ylpropane-2-sulfonamide is sourced from PubChem (CID 122701564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).