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

C25H26N6O6S — CID 134553139

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

(1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-imidazo[1,5-a]pyridin-1-ylpropane-2-sulfonamide (PubChem CID 134553139) has the molecular formula C25H26N6O6S and a molecular weight of 538.59 g/mol. Its IUPAC name is (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-imidazo[1,5-a]pyridin-1-ylpropane-2-sulfonamide.

Molecular Properties

• Compound Name: (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-imidazo[1,5-a]pyridin-1-ylpropane-2-sulfonamide
• PubChem CID: 134553139
• Molecular Formula: C25H26N6O6S
• Molecular Weight: 538.59 g/mol
• Exact Mass: 538.16
• IUPAC Name: (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-imidazo[1,5-a]pyridin-1-ylpropane-2-sulfonamide
• SMILES: COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@H](C)[C@@H](O)c2ncn3ccccc23)nnc1-c1ccc(C)o1
• InChI: InChI=1S/C25H26N6O6S/c1-15-11-12-20(37-15)24-27-28-25(31(24)22-18(35-3)9-7-10-19(22)36-4)29-38(33,34)16(2)23(32)21-17-8-5-6-13-30(17)14-26-21/h5-14,16,23,32H,1-4H3,(H,28,29)/t16-,23-/m1/s1
• InChIKey: BCGDIWGRAFSAII-WAIKUNEKSA-N
• XLogP: 3.36
• TPSA: 146.01 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	538.59
LogP ≤ 5	3.36
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-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-imidazo[1,5-a]pyridin-1-ylpropane-2-sulfonamide?

The IUPAC name of (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-imidazo[1,5-a]pyridin-1-ylpropane-2-sulfonamide (CID 134553139) is (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-imidazo[1,5-a]pyridin-1-ylpropane-2-sulfonamide.

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

The canonical SMILES for (1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-imidazo[1,5-a]pyridin-1-ylpropane-2-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@H](C)[C@@H](O)c2ncn3ccccc23)nnc1-c1ccc(C)o1.

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

The InChIKey is BCGDIWGRAFSAII-WAIKUNEKSA-N. The full InChI is InChI=1S/C25H26N6O6S/c1-15-11-12-20(37-15)24-27-28-25(31(24)22-18(35-3)9-7-10-19(22)36-4)29-38(33,34)16(2)23(32)21-17-8-5-6-13-30(17)14-26-21/h5-14,16,23,32H,1-4H3,(H,28,29)/t16-,23-/m1/s1.

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

(1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-imidazo[1,5-a]pyridin-1-ylpropane-2-sulfonamide has a molecular weight of 538.59 g/mol, XLogP of 3.36, 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-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-imidazo[1,5-a]pyridin-1-ylpropane-2-sulfonamide is sourced from PubChem (CID 134553139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).